(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid

C20H20N2O4 — CID 59100938

IUPAC(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid
SMILESO=C(O)[C@H](CC#Cc1ccccn1)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c23-19(24)17(11-6-10-16-9-4-5-14-21-16)22-18(20(25)26)13-12-15-7-2-1-3-8-15/h1-5,7-9,14,17-18,22H,11-13H2,(H,23,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyGDOQJCQVZVGMBU-ZWKOTPCHSA-N
MW352.39 g/mol
LogP1.95
Rot. Bonds8

About (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid

(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid (PubChem CID 59100938) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid
PubChem CID59100938
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid
SMILESO=C(O)[C@H](CC#Cc1ccccn1)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O4/c23-19(24)17(11-6-10-16-9-4-5-14-21-16)22-18(20(25)26)13-12-15-7-2-1-3-8-15/h1-5,7-9,14,17-18,22H,11-13H2,(H,23,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyGDOQJCQVZVGMBU-ZWKOTPCHSA-N
XLogP1.95
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
fermium;2-(oxomethylamino)-4-phenylbutanoic acid
CID 166481870
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
CID 15228253
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid (CID 59100938) is (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid is O=C(O)[C@H](CC#Cc1ccccn1)N[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid?
The InChIKey is GDOQJCQVZVGMBU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19(24)17(11-6-10-16-9-4-5-14-21-16)22-18(20(25)26)13-12-15-7-2-1-3-8-15/h1-5,7-9,14,17-18,22H,11-13H2,(H,23,24)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid?
(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]-5-pyridin-2-ylpent-4-ynoic acid is sourced from PubChem (CID 59100938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).