2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C17H32N4O6 — CID 22705528

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C17H32N4O6/c1-5-10(4)14(17(26)27)21-16(25)12(8-22)20-13(23)7-19-15(24)11(18)6-9(2)3/h9-12,14,22H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyHSWADYGKOROXBI-UHFFFAOYSA-N
MW388.47 g/mol
LogP-1.43
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 22705528) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID22705528
Molecular FormulaC17H32N4O6
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C17H32N4O6/c1-5-10(4)14(17(26)27)21-16(25)12(8-22)20-13(23)7-19-15(24)11(18)6-9(2)3/h9-12,14,22H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyHSWADYGKOROXBI-UHFFFAOYSA-N
XLogP-1.43
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18235666
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18300641
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22705469
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18300721
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 22706159
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 101128246
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18488981
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 175735300

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 22705528) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is HSWADYGKOROXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-5-10(4)14(17(26)27)21-16(25)12(8-22)20-13(23)7-19-15(24)11(18)6-9(2)3/h9-12,14,22H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 388.47 g/mol, XLogP of -1.43, 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]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22705528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).