3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid

C19H28N2O4 — CID 119255010

IUPAC3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
SMILESCC(C)CC(=O)NC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-11-15(19(24)25)14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyWSCKYAYABAQNNN-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.16
Rot. Bonds9

About 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid

3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid (PubChem CID 119255010) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
PubChem CID119255010
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
SMILESCC(C)CC(=O)NC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-11-15(19(24)25)14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyWSCKYAYABAQNNN-UHFFFAOYSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
2-acetamido-3-methyl-N-(4,4,4-trifluoro-3-oxo-2-phenylbutyl)butanamide
CID 101192443
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
N-(3,3-diphenylpropyl)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 42703936
[(1S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-1-phenylethyl]-dimethylazanium
CID 2117468
N-(2-amino-2-phenylethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119527674
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid (CID 119255010) is 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid is CC(C)CC(=O)NC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)C.
What is the InChIKey of 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid?
The InChIKey is WSCKYAYABAQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-11-15(19(24)25)14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid?
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).