butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate

C16H24N2O3 — CID 165343799

IUPACbutyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
SMILESCCCCOC(=O)C[C@H](N)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-11-21-15(19)12-14(17)16(20)18-10-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyXCVMANPGLZNOFJ-AWEZNQCLSA-N
MW292.38 g/mol
LogP1.41
Rot. Bonds9

About butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate

butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 165343799) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Namebutyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID165343799
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebutyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
SMILESCCCCOC(=O)C[C@H](N)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-11-21-15(19)12-14(17)16(20)18-10-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyXCVMANPGLZNOFJ-AWEZNQCLSA-N
XLogP1.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Aspartame
CID 134601
Neotame
CID 9810996
Santacruzamate A
CID 72946782
Aspartame zwitterion
CID 6992066
(S)-3-[(S)-2-((R)-2-Amino-propionylamino)-3-phenyl-propionylamino]-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 44294260
(R)-2-((S)-2-isopropyl-4-oxo-4-(3-phenylpropylamino)butanamido)-3-oxopropanoic acid
CID 49864317
Methyl alpha-aspartylphenylalaninate
CID 2242
3-(3,3-Dimethylbutylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 3804937
4-Keto-4-(phenethylamino)butyric acid propargyl ester
CID 2304667
[3-Oxo-1-(3-phenylpropyl)-2-piperazinyl]-acetic acid
CID 2997405
(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-phenylacetylamino-pentanoylamino)-propionylamino]-3-methyl-butyric acid
CID 10623968
[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate
CID 90025255

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate (CID 165343799) is butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate is CCCCOC(=O)C[C@H](N)C(=O)NCCc1ccccc1.
What is the InChIKey of butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is XCVMANPGLZNOFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-11-21-15(19)12-14(17)16(20)18-10-9-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,17H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate?
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 165343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).