2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid

C21H31N3O5 — CID 175372932

IUPAC2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C)CC(CNC(C=O)(C(=O)O)N1CCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-16(2)12-18(23-20(28)29-14-17-8-4-3-5-9-17)13-22-21(15-25,19(26)27)24-10-6-7-11-24/h3-5,8-9,15-16,18,22H,6-7,10-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyZEFUBGYFMFNJTC-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.99
Rot. Bonds11

About 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid

2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 175372932) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid
PubChem CID175372932
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C)CC(CNC(C=O)(C(=O)O)N1CCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O5/c1-16(2)12-18(23-20(28)29-14-17-8-4-3-5-9-17)13-22-21(15-25,19(26)27)24-10-6-7-11-24/h3-5,8-9,15-16,18,22H,6-7,10-14H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyZEFUBGYFMFNJTC-UHFFFAOYSA-N
XLogP1.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
CID 70049941
benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90772429
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid (CID 175372932) is 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid is CC(C)CC(CNC(C=O)(C(=O)O)N1CCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is ZEFUBGYFMFNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-16(2)12-18(23-20(28)29-14-17-8-4-3-5-9-17)13-22-21(15-25,19(26)27)24-10-6-7-11-24/h3-5,8-9,15-16,18,22H,6-7,10-14H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid?
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 405.50 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 175372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).