3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid

C15H22N2O3 — CID 62884693

IUPAC3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
SMILESCCC(C)NCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-3-11(2)16-10-14(18)17-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKMQPNEHMEUOYTD-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.36
Rot. Bonds8

About 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid

3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid (PubChem CID 62884693) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
PubChem CID62884693
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
SMILESCCC(C)NCC(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-3-11(2)16-10-14(18)17-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKMQPNEHMEUOYTD-UHFFFAOYSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 63867528
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[[2-(butan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62675191
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
3-[[2-(diethylsulfamoyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254729
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
3-(3-ethylpentan-2-ylamino)-2-phenylpropanoic acid
CID 64559425
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
CID 119254809
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
2-(butan-2-ylamino)-N-(2-methylbutyl)acetamide
CID 62691817

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid (CID 62884693) is 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid is CCC(C)NCC(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is KMQPNEHMEUOYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11(2)16-10-14(18)17-9-13(15(19)20)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid?
3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 62884693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).