2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C21H32N4O6 — CID 18299693

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H32N4O6/c1-12(2)9-15(22)19(28)24-16(10-14-7-5-4-6-8-14)20(29)23-11-17(27)25-18(13(3)26)21(30)31/h4-8,12-13,15-16,18,26H,9-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31)
InChIKeyCNFXBHZYARIPNP-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.85
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18299693) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID18299693
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H32N4O6/c1-12(2)9-15(22)19(28)24-16(10-14-7-5-4-6-8-14)20(29)23-11-17(27)25-18(13(3)26)21(30)31/h4-8,12-13,15-16,18,26H,9-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31)
InChIKeyCNFXBHZYARIPNP-UHFFFAOYSA-N
XLogP-0.85
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18298623
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 71440914
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18299614
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18300608
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18299554
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 134821997
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 175735300
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22705612
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22705595
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 18299693) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is CNFXBHZYARIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-12(2)9-15(22)19(28)24-16(10-14-7-5-4-6-8-14)20(29)23-11-17(27)25-18(13(3)26)21(30)31/h4-8,12-13,15-16,18,26H,9-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 436.51 g/mol, XLogP of -0.85, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).