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

C15H28N4O8 — CID 18743410

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C15H28N4O8/c1-7(2)3-9(15(26)27)17-13(24)11(6-22)19-14(25)10(5-21)18-12(23)8(16)4-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,24)(H,18,23)(H,19,25)(H,26,27)
InChIKeyDYQMUSWANNLLMU-UHFFFAOYSA-N
MW392.41 g/mol
LogP-4.12
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18743410) has the molecular formula C15H28N4O8 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID18743410
Molecular FormulaC15H28N4O8
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C15H28N4O8/c1-7(2)3-9(15(26)27)17-13(24)11(6-22)19-14(25)10(5-21)18-12(23)8(16)4-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,24)(H,18,23)(H,19,25)(H,26,27)
InChIKeyDYQMUSWANNLLMU-UHFFFAOYSA-N
XLogP-4.12
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 5-4.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid
CID 131954423
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 22703950
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18258784
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18743306
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18745087
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 145459036
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18300385
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;hydrochloride
CID 122235943

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 18743410) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DYQMUSWANNLLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O8/c1-7(2)3-9(15(26)27)17-13(24)11(6-22)19-14(25)10(5-21)18-12(23)8(16)4-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,24)(H,18,23)(H,19,25)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 392.41 g/mol, XLogP of -4.12, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).