benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate

C16H22N2O4 — CID 54550045

IUPACbenzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-11(18-15(20)13-8-5-9-17-13)14(19)16(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17,19H,5,8-10H2,1H3,(H,18,20)/t11-,13-,14?/m0/s1
InChIKeyZJGSLRZMLZFSRK-ULVQEXTCSA-N
MW306.36 g/mol
LogP0.35
Rot. Bonds6

About benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate

benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 54550045) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID54550045
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namebenzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1)C(O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-11(18-15(20)13-8-5-9-17-13)14(19)16(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17,19H,5,8-10H2,1H3,(H,18,20)/t11-,13-,14?/m0/s1
InChIKeyZJGSLRZMLZFSRK-ULVQEXTCSA-N
XLogP0.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride
CID 131724055
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate (CID 54550045) is benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate is C[C@H](NC(=O)[C@@H]1CCCN1)C(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is ZJGSLRZMLZFSRK-ULVQEXTCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(18-15(20)13-8-5-9-17-13)14(19)16(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17,19H,5,8-10H2,1H3,(H,18,20)/t11-,13-,14?/m0/s1.
What are the key properties of benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 306.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 54550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).