(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C29H33N3O9S — CID 12042277

IUPAC(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O9S/c1-18(2)41-28(38)25(35)21(13-19-9-5-3-6-10-19)30-26(36)23-16-42-17-32(23)27(37)22(14-24(33)34)31-29(39)40-15-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H,30,36)(H,31,39)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyYSDANGQNILJCJT-VABKMULXSA-N
MW599.66 g/mol
LogP1.91
Rot. Bonds13

About (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 12042277) has the molecular formula C29H33N3O9S and a molecular weight of 599.66 g/mol. Its IUPAC name is (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID12042277
Molecular FormulaC29H33N3O9S
Molecular Weight599.66 g/mol
Exact Mass599.19
IUPAC Name(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O9S/c1-18(2)41-28(38)25(35)21(13-19-9-5-3-6-10-19)30-26(36)23-16-42-17-32(23)27(37)22(14-24(33)34)31-29(39)40-15-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H,30,36)(H,31,39)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyYSDANGQNILJCJT-VABKMULXSA-N
XLogP1.91
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

propan-2-yl (3S)-3-benzyl-2,4-dioxo-4-[[(4R)-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-thiazolidin-4-yl]amino]butanoate
CID 139827714
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-3-[(2S)-2-(phenylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 70155447
benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
CID 139827687
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
CID 59415581
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(2R)-2-[[(2R)-2-[[(2S,4S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71505740
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 70089773
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 12042277) is (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is YSDANGQNILJCJT-VABKMULXSA-N. The full InChI is InChI=1S/C29H33N3O9S/c1-18(2)41-28(38)25(35)21(13-19-9-5-3-6-10-19)30-26(36)23-16-42-17-32(23)27(37)22(14-24(33)34)31-29(39)40-15-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H,30,36)(H,31,39)(H,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 599.66 g/mol, XLogP of 1.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4R)-4-[[(2S)-3,4-dioxo-1-phenyl-4-propan-2-yloxybutan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 12042277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).