(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C19H24N4O3 — CID 90094034

IUPAC(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(CC(C)C)nc(N)n1
InChIInChI=1S/C19H24N4O3/c1-11(2)8-13-9-16(23-19(20)21-13)18(26)22-15(10-17(24)25)14-7-5-4-6-12(14)3/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t15-/m0/s1
InChIKeyRLPUVVAFQJDPLW-HNNXBMFYSA-N
MW356.43 g/mol
LogP2.51
Rot. Bonds7

About (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90094034) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90094034
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(CC(C)C)nc(N)n1
InChIInChI=1S/C19H24N4O3/c1-11(2)8-13-9-16(23-19(20)21-13)18(26)22-15(10-17(24)25)14-7-5-4-6-12(14)3/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t15-/m0/s1
InChIKeyRLPUVVAFQJDPLW-HNNXBMFYSA-N
XLogP2.51
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(3-hydroxypropyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12002012
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 44464779
(4S)-4-[(6-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67463976
N-(cyclopropylmethyl)-6-(diethylamino)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 148085953
N-(cyclopropylmethyl)-6-(dimethylamino)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 151095828
N-(cyclopropylmethyl)-6-(methylamino)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 153321076
4-Isopropyl-6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-2-pyrimidinamine
CID 24792088
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 118710244
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 118710245
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 118710246
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[(1S,2R)-2-(methoxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 118710247
(3S)-3-[[6-(2,3-dimethylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 57521311

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 90094034) is (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(CC(C)C)nc(N)n1.
What is the InChIKey of (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is RLPUVVAFQJDPLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11(2)8-13-9-16(23-19(20)21-13)18(26)22-15(10-17(24)25)14-7-5-4-6-12(14)3/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,26)(H,24,25)(H2,20,21,23)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90094034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).