(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

C24H32N4O5S — CID 139209004

IUPAC(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
SMILESCc1c(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](N)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C24H32N4O5S/c1-13-14(2)21(15(3)18-10-11-24(4,5)33-20(13)18)34(31,32)28-23(26)27-17-8-6-16(7-9-17)12-19(25)22(29)30/h6-9,19H,10-12,25H2,1-5H3,(H,29,30)(H3,26,27,28)/t19-/m0/s1
InChIKeyUYPUAAOTARCBMF-IBGZPJMESA-N
MW488.61 g/mol
LogP2.79
Rot. Bonds6

About (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (PubChem CID 139209004) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
PubChem CID139209004
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
SMILESCc1c(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](N)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C24H32N4O5S/c1-13-14(2)21(15(3)18-10-11-24(4,5)33-20(13)18)34(31,32)28-23(26)27-17-8-6-16(7-9-17)12-19(25)22(29)30/h6-9,19H,10-12,25H2,1-5H3,(H,29,30)(H3,26,27,28)/t19-/m0/s1
InChIKeyUYPUAAOTARCBMF-IBGZPJMESA-N
XLogP2.79
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(E)-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 162420844
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 135742656
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(E)-N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 122173649
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetic acid
CID 69097970
3-[(2S)-2-amino-3-oxo-3-(1,3-thiazol-2-yl)propyl]-N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]benzenecarboximidamide
CID 154428209
2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid
CID 154459351
2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid
CID 154459357
2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 163547697
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[4-(hydroxymethyl)phenyl]-2-methylpentanamide
CID 122577394
tert-butyl N-[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-methylanilino)-1-oxopentan-2-yl]carbamate
CID 69486412
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide
CID 56991723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (CID 139209004) is (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is Cc1c(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](N)C(=O)O)cc2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?
The InChIKey is UYPUAAOTARCBMF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-13-14(2)21(15(3)18-10-11-24(4,5)33-20(13)18)34(31,32)28-23(26)27-17-8-6-16(7-9-17)12-19(25)22(29)30/h6-9,19H,10-12,25H2,1-5H3,(H,29,30)(H3,26,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 139209004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).