(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid

C17H20N2O6 — CID 170549753

IUPAC(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid
SMILESO=CC(C=O)[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C17H20N2O6/c20-10-14(11-21)15(16(22)23)19(18-8-4-5-9-18)17(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H,22,23)/t15-/m0/s1
InChIKeyQSSXRERHYBXEJC-HNNXBMFYSA-N
MW348.36 g/mol
LogP1.10
Rot. Bonds8

About (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid

(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid (PubChem CID 170549753) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid
PubChem CID170549753
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid
SMILESO=CC(C=O)[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C17H20N2O6/c20-10-14(11-21)15(16(22)23)19(18-8-4-5-9-18)17(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H,22,23)/t15-/m0/s1
InChIKeyQSSXRERHYBXEJC-HNNXBMFYSA-N
XLogP1.10
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-iodophenyl)-N-piperidin-1-ylcarbamate
CID 165178384
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 7022442
benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57115981
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
CID 2758653
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867

Frequently Asked Questions

What is the IUPAC name of (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid (CID 170549753) is (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid is O=CC(C=O)[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid?
The InChIKey is QSSXRERHYBXEJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O6/c20-10-14(11-21)15(16(22)23)19(18-8-4-5-9-18)17(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9,12H2,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid?
(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid has a molecular weight of 348.36 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid is sourced from PubChem (CID 170549753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).