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

C23H28N2O5 — CID 70369106

IUPAC2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C(=O)OCc1ccccc1)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-16(2)13-20(22(27)28)25(23(29)30-15-18-11-7-4-8-12-18)21(26)19(24)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,24H2,1-2H3,(H,27,28)
InChIKeyFMPXTUJCEQDTOQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.22
Rot. Bonds9

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

2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid (PubChem CID 70369106) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
PubChem CID70369106
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C(=O)OCc1ccccc1)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-16(2)13-20(22(27)28)25(23(29)30-15-18-11-7-4-8-12-18)21(26)19(24)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,24H2,1-2H3,(H,27,28)
InChIKeyFMPXTUJCEQDTOQ-UHFFFAOYSA-N
XLogP3.22
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
CID 70043967
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
CID 87647467
CID 87647467
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
CID 90704407
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 70401379

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid (CID 70369106) is 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(C(=O)OCc1ccccc1)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is FMPXTUJCEQDTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(2)13-20(22(27)28)25(23(29)30-15-18-11-7-4-8-12-18)21(26)19(24)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,24H2,1-2H3,(H,27,28).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid?
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.22, 9 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)-phenylmethoxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70369106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).