butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate

C16H24N2O3 — CID 77146578

IUPACbutyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate
SMILESCCCCOC(=O)CC(CNCC(N)=O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-21-16(20)10-14(11-18-12-15(17)19)13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3,(H2,17,19)
InChIKeyBDVRCFXCYKORFI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.58
Rot. Bonds10

About butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate

butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate (PubChem CID 77146578) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate.

Molecular Properties

Compound Namebutyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate
PubChem CID77146578
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebutyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate
SMILESCCCCOC(=O)CC(CNCC(N)=O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-21-16(20)10-14(11-18-12-15(17)19)13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3,(H2,17,19)
InChIKeyBDVRCFXCYKORFI-UHFFFAOYSA-N
XLogP1.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.58
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

(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
octyl 4-amino-3-phenylbutanoate
CID 69403918
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
butyl 5-phenylheptanoate
CID 175289062
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
butyl 2-(2-phenylethylamino)acetate
CID 60679601
3-phenylheptanamide
CID 91447364
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
methyl 3-phenylundecanoate
CID 608715

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate?
The IUPAC name of butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate (CID 77146578) is butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate.
What is the SMILES notation for butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate?
The canonical SMILES for butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate is CCCCOC(=O)CC(CNCC(N)=O)c1ccccc1.
What is the InChIKey of butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate?
The InChIKey is BDVRCFXCYKORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-9-21-16(20)10-14(11-18-12-15(17)19)13-7-5-4-6-8-13/h4-8,14,18H,2-3,9-12H2,1H3,(H2,17,19).
What are the key properties of butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate?
butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-amino-2-oxoethyl)amino]-3-phenylbutanoate is sourced from PubChem (CID 77146578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).