benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate

C20H29N3O4 — CID 90876674

IUPACbenzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate
SMILESN[C@@H](CCC(=O)NCCCC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H29N3O4/c21-17(20(26)23-13-4-5-14-23)10-11-18(24)22-12-6-9-19(25)27-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15,21H2,(H,22,24)/t17-/m0/s1
InChIKeyHFWHTIUTKURONH-KRWDZBQOSA-N
MW375.47 g/mol
LogP1.36
Rot. Bonds10

About benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate

benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate (PubChem CID 90876674) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate
PubChem CID90876674
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namebenzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate
SMILESN[C@@H](CCC(=O)NCCCC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H29N3O4/c21-17(20(26)23-13-4-5-14-23)10-11-18(24)22-12-6-9-19(25)27-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15,21H2,(H,22,24)/t17-/m0/s1
InChIKeyHFWHTIUTKURONH-KRWDZBQOSA-N
XLogP1.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
CID 154704636
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
benzyl piperidine-1-carboxylate
CID 158057698
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
benzyl (2S)-2-amino-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoate
CID 11975613

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate (CID 90876674) is benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate is N[C@@H](CCC(=O)NCCCC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate?
The InChIKey is HFWHTIUTKURONH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O4/c21-17(20(26)23-13-4-5-14-23)10-11-18(24)22-12-6-9-19(25)27-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15,21H2,(H,22,24)/t17-/m0/s1.
What are the key properties of benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate?
benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate has a molecular weight of 375.47 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate is sourced from PubChem (CID 90876674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).