4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid

C17H26N2O4 — CID 122022375

IUPAC4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(CN(C(=O)NCCCC(=O)O)[C@@H](C)CO)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-13(15-7-4-3-5-8-15)11-19(14(2)12-20)17(23)18-10-6-9-16(21)22/h3-5,7-8,13-14,20H,6,9-12H2,1-2H3,(H,18,23)(H,21,22)/t13?,14-/m0/s1
InChIKeyDOGUHJDMXHSEGY-KZUDCZAMSA-N
MW322.41 g/mol
LogP2.05
Rot. Bonds9

About 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid

4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid (PubChem CID 122022375) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid
PubChem CID122022375
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid
SMILESCC(CN(C(=O)NCCCC(=O)O)[C@@H](C)CO)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-13(15-7-4-3-5-8-15)11-19(14(2)12-20)17(23)18-10-6-9-16(21)22/h3-5,7-8,13-14,20H,6,9-12H2,1-2H3,(H,18,23)(H,21,22)/t13?,14-/m0/s1
InChIKeyDOGUHJDMXHSEGY-KZUDCZAMSA-N
XLogP2.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzylpiperidin-1-yl)carbonyl]-L-valine
CID 946848
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-alanine
CID 947297
1-{4-Oxo-4-[(4-phenylbutan-2-yl)amino]butanoyl}piperidine-4-carboxylic acid
CID 16466297
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-valine
CID 664542
(S)-2-(3-phenethylureido)propanoic acid
CID 664702
methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
CID 943798
(2S,3R)-2-(4-benzylpiperidine-1-carboxamido)-3-methylpentanoic acid
CID 17574748
(2R,4S)-4-(carboxymethylcarbamoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608252
(2S)-methyl 3-methyl-2-(3-(4-phenylbutan-2-yl)ureido)butanoate
CID 664807
(S)-3-Methyl-2-(3-phenethyl-ureido)-butyric acid
CID 2015697
1-(2,2-diphenylethyl)-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 72196937
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-leucine
CID 942426

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid (CID 122022375) is 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid is CC(CN(C(=O)NCCCC(=O)O)[C@@H](C)CO)c1ccccc1.
What is the InChIKey of 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid?
The InChIKey is DOGUHJDMXHSEGY-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13(15-7-4-3-5-8-15)11-19(14(2)12-20)17(23)18-10-6-9-16(21)22/h3-5,7-8,13-14,20H,6,9-12H2,1-2H3,(H,18,23)(H,21,22)/t13?,14-/m0/s1.
What are the key properties of 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid?
4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxypropan-2-yl]-(2-phenylpropyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).