2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid

C23H35N3O6 — CID 70145382

IUPAC2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(C)CC(N)C(=O)N(C(=O)C(C)N)C(CC(C)C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35N3O6/c1-14(2)11-18(25)20(28)26(19(27)16(5)24)23(21(29)30,12-15(3)4)22(31)32-13-17-9-7-6-8-10-17/h6-10,14-16,18H,11-13,24-25H2,1-5H3,(H,29,30)
InChIKeyOQVBYXGXCZYNBH-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.68
Rot. Bonds11

About 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid

2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid (PubChem CID 70145382) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid
PubChem CID70145382
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(C)CC(N)C(=O)N(C(=O)C(C)N)C(CC(C)C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35N3O6/c1-14(2)11-18(25)20(28)26(19(27)16(5)24)23(21(29)30,12-15(3)4)22(31)32-13-17-9-7-6-8-10-17/h6-10,14-16,18H,11-13,24-25H2,1-5H3,(H,29,30)
InChIKeyOQVBYXGXCZYNBH-UHFFFAOYSA-N
XLogP1.68
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-[(2-amino-4-methylpentanoyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 91976579
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate
CID 158829643
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid (CID 70145382) is 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid is CC(C)CC(N)C(=O)N(C(=O)C(C)N)C(CC(C)C)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The InChIKey is OQVBYXGXCZYNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-14(2)11-18(25)20(28)26(19(27)16(5)24)23(21(29)30,12-15(3)4)22(31)32-13-17-9-7-6-8-10-17/h6-10,14-16,18H,11-13,24-25H2,1-5H3,(H,29,30).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid?
2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid has a molecular weight of 449.55 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]-4-methyl-2-phenylmethoxycarbonylpentanoic acid is sourced from PubChem (CID 70145382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).