(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid

C18H21N3O4S — CID 170156064

IUPAC(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1ncsc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2)cc1
InChIInChI=1S/C18H21N3O4S/c1-10-17(26-9-20-10)12-4-2-11(3-5-12)14(7-16(23)24)21-18(25)15-6-13(22)8-19-15/h2-5,9,13-15,19,22H,6-8H2,1H3,(H,21,25)(H,23,24)/t13-,14+,15+/m1/s1
InChIKeySSMQOTFUMONUGC-ILXRZTDVSA-N
MW375.45 g/mol
LogP1.47
Rot. Bonds6

About (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid

(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid (PubChem CID 170156064) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
PubChem CID170156064
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1ncsc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2)cc1
InChIInChI=1S/C18H21N3O4S/c1-10-17(26-9-20-10)12-4-2-11(3-5-12)14(7-16(23)24)21-18(25)15-6-13(22)8-19-15/h2-5,9,13-15,19,22H,6-8H2,1H3,(H,21,25)(H,23,24)/t13-,14+,15+/m1/s1
InChIKeySSMQOTFUMONUGC-ILXRZTDVSA-N
XLogP1.47
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 139530817
(3R)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butan-1-one
CID 158073307
4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 175840543
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(2S,4R)-4-hydroxy-N-[1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146502268
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 170156283
(2S)-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175942468
[(1R)-2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174157567
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171817186
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 114010288
N-[1-(4-bromophenyl)propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43705008

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid (CID 170156064) is (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid is Cc1ncsc1-c1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2C[C@@H](O)CN2)cc1.
What is the InChIKey of (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The InChIKey is SSMQOTFUMONUGC-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10-17(26-9-20-10)12-4-2-11(3-5-12)14(7-16(23)24)21-18(25)15-6-13(22)8-19-15/h2-5,9,13-15,19,22H,6-8H2,1H3,(H,21,25)(H,23,24)/t13-,14+,15+/m1/s1.
What are the key properties of (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 170156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).