(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C16H20N4O4 — CID 110158425

IUPAC(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1C[C@H](Cc2ccc3nccn3c2)[C@H](O)C1
InChIInChI=1S/C16H20N4O4/c17-12(6-15(22)23)16(24)20-8-11(13(21)9-20)5-10-1-2-14-18-3-4-19(14)7-10/h1-4,7,11-13,21H,5-6,8-9,17H2,(H,22,23)/t11-,12-,13+/m0/s1
InChIKeyGRDYAQYYWDCZMP-RWMBFGLXSA-N
MW332.36 g/mol
LogP-0.50
Rot. Bonds5

About (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 110158425) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID110158425
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1C[C@H](Cc2ccc3nccn3c2)[C@H](O)C1
InChIInChI=1S/C16H20N4O4/c17-12(6-15(22)23)16(24)20-8-11(13(21)9-20)5-10-1-2-14-18-3-4-19(14)7-10/h1-4,7,11-13,21H,5-6,8-9,17H2,(H,22,23)/t11-,12-,13+/m0/s1
InChIKeyGRDYAQYYWDCZMP-RWMBFGLXSA-N
XLogP-0.50
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 110158425) is (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N1C[C@H](Cc2ccc3nccn3c2)[C@H](O)C1.
What is the InChIKey of (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is GRDYAQYYWDCZMP-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-12(6-15(22)23)16(24)20-8-11(13(21)9-20)5-10-1-2-14-18-3-4-19(14)7-10/h1-4,7,11-13,21H,5-6,8-9,17H2,(H,22,23)/t11-,12-,13+/m0/s1.
What are the key properties of (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 332.36 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(3S,4S)-3-hydroxy-4-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 110158425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).