(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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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).