(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid

C16H13ClN4O3 — CID 176730473

IUPAC(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKeyNDNYZXRFPQQRBS-LBPRGKRZSA-N
MW344.76 g/mol
LogP2.56
Rot. Bonds5

About (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid

(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid (PubChem CID 176730473) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
PubChem CID176730473
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1
InChIKeyNDNYZXRFPQQRBS-LBPRGKRZSA-N
XLogP2.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
CID 171389863
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
N-(2-carbamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166336925
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
CID 142770067
N-(2-phenylpentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365473
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 95770938
(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 94022754

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid (CID 176730473) is (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
The InChIKey is NDNYZXRFPQQRBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-11-4-2-1-3-9(11)12(7-13(22)23)21-16(24)14-10-5-6-18-15(10)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid?
(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid has a molecular weight of 344.76 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 176730473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).