2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C19H28N4O5 — CID 14409834

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H28N4O5/c1-12(2)8-14(22-16(24)10-20)19(28)23-15(18(27)21-11-17(25)26)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)
InChIKeyTWNJGVPHLKBQCX-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.60
Rot. Bonds11

About 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 14409834) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID14409834
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H28N4O5/c1-12(2)8-14(22-16(24)10-20)19(28)23-15(18(27)21-11-17(25)26)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26)
InChIKeyTWNJGVPHLKBQCX-UHFFFAOYSA-N
XLogP-0.60
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 14409834) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is TWNJGVPHLKBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-12(2)8-14(22-16(24)10-20)19(28)23-15(18(27)21-11-17(25)26)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 392.46 g/mol, XLogP of -0.60, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 14409834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).