(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid

C31H35N3O7 — CID 50914012

IUPAC(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N3O7/c35-28(36)27(20-23-12-4-1-5-13-23)34-30(38)33-26(29(37)40-21-24-14-6-2-7-15-24)18-10-11-19-32-31(39)41-22-25-16-8-3-9-17-25/h1-9,12-17,26-27H,10-11,18-22H2,(H,32,39)(H,35,36)(H2,33,34,38)/t26-,27-/m0/s1
InChIKeyDLXPLSCBQGNODQ-SVBPBHIXSA-N
MW561.64 g/mol
LogP4.19
Rot. Bonds15

About (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 50914012) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID50914012
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H35N3O7/c35-28(36)27(20-23-12-4-1-5-13-23)34-30(38)33-26(29(37)40-21-24-14-6-2-7-15-24)18-10-11-19-32-31(39)41-22-25-16-8-3-9-17-25/h1-9,12-17,26-27H,10-11,18-22H2,(H,32,39)(H,35,36)(H2,33,34,38)/t26-,27-/m0/s1
InChIKeyDLXPLSCBQGNODQ-SVBPBHIXSA-N
XLogP4.19
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
2-(benzhydrylcarbamoylamino)-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 57147486
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid (CID 50914012) is (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is DLXPLSCBQGNODQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H35N3O7/c35-28(36)27(20-23-12-4-1-5-13-23)34-30(38)33-26(29(37)40-21-24-14-6-2-7-15-24)18-10-11-19-32-31(39)41-22-25-16-8-3-9-17-25/h1-9,12-17,26-27H,10-11,18-22H2,(H,32,39)(H,35,36)(H2,33,34,38)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 561.64 g/mol, XLogP of 4.19, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 50914012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).