2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea

C16H26N4O4 — CID 174908772

IUPAC2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=O
InChIInChI=1S/C15H22N2O3.CH4N2O/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11;2-1(3)4/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20);(H4,2,3,4)
InChIKeyCPFZMTCURJZTSH-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.20
Rot. Bonds7

About 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea

2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea (PubChem CID 174908772) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
PubChem CID174908772
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=O
InChIInChI=1S/C15H22N2O3.CH4N2O/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11;2-1(3)4/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20);(H4,2,3,4)
InChIKeyCPFZMTCURJZTSH-UHFFFAOYSA-N
XLogP0.20
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22703296
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22704961
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705041
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 67548449
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea (CID 174908772) is 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea?
The InChIKey is CPFZMTCURJZTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.CH4N2O/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11;2-1(3)4/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20);(H4,2,3,4).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea?
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea has a molecular weight of 338.41 g/mol, XLogP of 0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea is sourced from PubChem (CID 174908772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).