(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid

C27H30N2O5 — CID 21063251

IUPAC(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESCOC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(-c5ccccn5)cc4)C(=O)O)(C3)C1)C2
InChIInChI=1S/C27H30N2O5/c1-34-25(33)27-14-18-10-19(15-27)13-26(12-18,16-27)24(32)29-22(23(30)31)11-17-5-7-20(8-6-17)21-4-2-3-9-28-21/h2-9,18-19,22H,10-16H2,1H3,(H,29,32)(H,30,31)/t18?,19?,22-,26?,27?/m0/s1
InChIKeyLAOQTWHFNHTKST-BZHSTUHZSA-N
MW462.55 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid

(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (PubChem CID 21063251) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
PubChem CID21063251
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESCOC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(-c5ccccn5)cc4)C(=O)O)(C3)C1)C2
InChIInChI=1S/C27H30N2O5/c1-34-25(33)27-14-18-10-19(15-27)13-26(12-18,16-27)24(32)29-22(23(30)31)11-17-5-7-20(8-6-17)21-4-2-3-9-28-21/h2-9,18-19,22H,10-16H2,1H3,(H,29,32)(H,30,31)/t18?,19?,22-,26?,27?/m0/s1
InChIKeyLAOQTWHFNHTKST-BZHSTUHZSA-N
XLogP3.62
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-{2-Oxo-2-[(2-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738302
2-{[1-(2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-(6-phenyl-pyridin-3-yl)-propionic acid
CID 44334306
(2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-ylcarbamoyl)-propylcarbamoyl]-6-(4-propyl-phenyl)-hexanoic acid
CID 10697378
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-[4-(4-fluorophenyl)phenyl]hexanoic acid
CID 10745725
methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 127047948
(2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(pyridin-2-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid
CID 56740694
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-[(5-methyl-2-pyridinyl)methyl]phenyl]acetyl]amino]propanoic acid;hydrochloride
CID 177647423
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyridin-2-ylmethyl)phenyl]acetyl]amino]propanoic acid;hydrochloride
CID 177648842
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-[(3-methyl-2-pyridinyl)methyl]phenyl]acetyl]amino]propanoic acid;hydrochloride
CID 177649478
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)methyl]phenyl]acetyl]amino]propanoic acid;hydrochloride
CID 177650214
2-[(Adamantane-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionic acid
CID 2829673
methyl (2R)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propanoate
CID 127047713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (CID 21063251) is (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is COC(=O)C12CC3CC(CC(C(=O)N[C@@H](Cc4ccc(-c5ccccn5)cc4)C(=O)O)(C3)C1)C2.
What is the InChIKey of (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The InChIKey is LAOQTWHFNHTKST-BZHSTUHZSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-34-25(33)27-14-18-10-19(15-27)13-26(12-18,16-27)24(32)29-22(23(30)31)11-17-5-7-20(8-6-17)21-4-2-3-9-28-21/h2-9,18-19,22H,10-16H2,1H3,(H,29,32)(H,30,31)/t18?,19?,22-,26?,27?/m0/s1.
What are the key properties of (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is sourced from PubChem (CID 21063251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).