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

C20H30N2O5 — CID 70043967

IUPAC2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
SMILESCCCCOC(=O)N(C(=O)C(N)Cc1ccccc1)C(CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22(17(19(24)25)12-14(2)3)18(23)16(21)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,21H2,1-3H3,(H,24,25)
InChIKeyDSSYCVXEQUNKCM-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.82
Rot. Bonds10

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

2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid (PubChem CID 70043967) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
PubChem CID70043967
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
SMILESCCCCOC(=O)N(C(=O)C(N)Cc1ccccc1)C(CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22(17(19(24)25)12-14(2)3)18(23)16(21)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,21H2,1-3H3,(H,24,25)
InChIKeyDSSYCVXEQUNKCM-UHFFFAOYSA-N
XLogP2.82
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
CID 139484362

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid (CID 70043967) is 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid is CCCCOC(=O)N(C(=O)C(N)Cc1ccccc1)C(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is DSSYCVXEQUNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-4-5-11-27-20(26)22(17(19(24)25)12-14(2)3)18(23)16(21)13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13,21H2,1-3H3,(H,24,25).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid?
2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70043967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).