2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C20H30N2O5 — CID 170328413

IUPAC2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NCC(C=O)CCO)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14(2)10-18(20(26)27)22-19(25)17(11-15-6-4-3-5-7-15)21-12-16(13-24)8-9-23/h3-7,13-14,16-18,21,23H,8-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBPZAODODUKFMFH-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.00
Rot. Bonds13

About 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 170328413) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID170328413
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NCC(C=O)CCO)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-14(2)10-18(20(26)27)22-19(25)17(11-15-6-4-3-5-7-15)21-12-16(13-24)8-9-23/h3-7,13-14,16-18,21,23H,8-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBPZAODODUKFMFH-UHFFFAOYSA-N
XLogP1.00
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 21125946
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175763033
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18742392
(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
CID 163523422
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
(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-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22698845

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 170328413) is 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NCC(C=O)CCO)C(=O)O.
What is the InChIKey of 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is BPZAODODUKFMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-14(2)10-18(20(26)27)22-19(25)17(11-15-6-4-3-5-7-15)21-12-16(13-24)8-9-23/h3-7,13-14,16-18,21,23H,8-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 1.00, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 170328413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).