(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H24N2O6 — CID 143011465

IUPAC(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12,14,17,21H,9-10H2,1-3H3,(H,18,22)(H,19,20)/t12-,14?/m0/s1
InChIKeyLYLOFJPKVIDDHG-NBFOIZRFSA-N
MW340.38 g/mol
LogP1.05
Rot. Bonds8

About (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 143011465) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID143011465
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12,14,17,21H,9-10H2,1-3H3,(H,18,22)(H,19,20)/t12-,14?/m0/s1
InChIKeyLYLOFJPKVIDDHG-NBFOIZRFSA-N
XLogP1.05
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(2S)-3-[[(2S)-4-bromo-2-phenylmethoxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175424485
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 143011465) is (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CNC(O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LYLOFJPKVIDDHG-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12,14,17,21H,9-10H2,1-3H3,(H,18,22)(H,19,20)/t12-,14?/m0/s1.
What are the key properties of (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 143011465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).