(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid

C16H17N3O4 — CID 146337673

IUPAC(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESNc1ccc(COC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4/c17-13-5-3-11(4-6-13)10-23-16(22)19-14(15(20)21)8-12-2-1-7-18-9-12/h1-7,9,14H,8,10,17H2,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyBOCHZWZAQZYEOR-AWEZNQCLSA-N
MW315.33 g/mol
LogP1.59
Rot. Bonds6

About (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 146337673) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID146337673
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESNc1ccc(COC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4/c17-13-5-3-11(4-6-13)10-23-16(22)19-14(15(20)21)8-12-2-1-7-18-9-12/h1-7,9,14H,8,10,17H2,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyBOCHZWZAQZYEOR-AWEZNQCLSA-N
XLogP1.59
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104985047
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid (CID 146337673) is (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid is Nc1ccc(COC(=O)N[C@@H](Cc2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is BOCHZWZAQZYEOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O4/c17-13-5-3-11(4-6-13)10-23-16(22)19-14(15(20)21)8-12-2-1-7-18-9-12/h1-7,9,14H,8,10,17H2,(H,19,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 146337673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).