(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

C19H21ClN4O3 — CID 124697860

IUPAC(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O3/c1-12(18(26)27)15(13-7-3-2-4-8-13)22-17(25)16-14(20)11-21-19(23-16)24-9-5-6-10-24/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,22,25)(H,26,27)/t12-,15+/m1/s1
InChIKeyOIKRWSKRYDJDAW-DOMZBBRYSA-N
MW388.86 g/mol
LogP2.92
Rot. Bonds6

About (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 124697860) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID124697860
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O3/c1-12(18(26)27)15(13-7-3-2-4-8-13)22-17(25)16-14(20)11-21-19(23-16)24-9-5-6-10-24/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,22,25)(H,26,27)/t12-,15+/m1/s1
InChIKeyOIKRWSKRYDJDAW-DOMZBBRYSA-N
XLogP2.92
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 124697860) is (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is C[C@@H](C(=O)O)[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1.
What is the InChIKey of (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is OIKRWSKRYDJDAW-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-12(18(26)27)15(13-7-3-2-4-8-13)22-17(25)16-14(20)11-21-19(23-16)24-9-5-6-10-24/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,22,25)(H,26,27)/t12-,15+/m1/s1.
What are the key properties of (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 388.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 124697860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).