(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride

C42H54ClN6O11+ — CID 158168148

IUPAC(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride
SMILESC.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.[Cl-]
InChIInChI=1S/C21H25N3O5.C20H23N3O6.CH4.ClH/c1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-14(11-15-5-3-2-4-6-15)21-20(28)29-13-23-9-7-16(8-10-23)18(25)22-17(12-24)19(26)27;;/h4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);2-10,14,17,24H,11-13H2,1H3,(H2-,21,22,25,26,27,28);1H4;1H/p+1/t15-,18-;14-,17-;;/m00../s1
InChIKeyKYTPVPKAEBQYNH-HOMMSPLXSA-O
MW854.38 g/mol
LogP-0.01
Rot. Bonds18

About (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride

(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride (PubChem CID 158168148) has the molecular formula C42H54ClN6O11+ and a molecular weight of 854.38 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride
PubChem CID158168148
Molecular FormulaC42H54ClN6O11+
Molecular Weight854.38 g/mol
Exact Mass853.35
IUPAC Name(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride
SMILESC.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.[Cl-]
InChIInChI=1S/C21H25N3O5.C20H23N3O6.CH4.ClH/c1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-14(11-15-5-3-2-4-6-15)21-20(28)29-13-23-9-7-16(8-10-23)18(25)22-17(12-24)19(26)27;;/h4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);2-10,14,17,24H,11-13H2,1H3,(H2-,21,22,25,26,27,28);1H4;1H/p+1/t15-,18-;14-,17-;;/m00../s1
InChIKeyKYTPVPKAEBQYNH-HOMMSPLXSA-O
XLogP-0.01
TPSA237.45 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride?
The IUPAC name of (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride (CID 158168148) is (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride.
What is the SMILES notation for (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride?
The canonical SMILES for (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride is C.CC[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.[Cl-].
What is the InChIKey of (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride?
The InChIKey is KYTPVPKAEBQYNH-HOMMSPLXSA-O. The full InChI is InChI=1S/C21H25N3O5.C20H23N3O6.CH4.ClH/c1-3-18(20(26)27)23-19(25)17-9-11-24(12-10-17)14-29-21(28)22-15(2)13-16-7-5-4-6-8-16;1-14(11-15-5-3-2-4-6-15)21-20(28)29-13-23-9-7-16(8-10-23)18(25)22-17(12-24)19(26)27;;/h4-12,15,18H,3,13-14H2,1-2H3,(H2-,22,23,25,26,27,28);2-10,14,17,24H,11-13H2,1H3,(H2-,21,22,25,26,27,28);1H4;1H/p+1/t15-,18-;14-,17-;;/m00../s1.
What are the key properties of (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride?
(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride has a molecular weight of 854.38 g/mol, XLogP of -0.01, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;methane;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;chloride is sourced from PubChem (CID 158168148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).