2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C14H26N4O7 — CID 19941959

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O7/c1-6(2)11(18-13(24)10(15)7(3)20)14(25)17-8(5-19)12(23)16-4-9(21)22/h6-8,10-11,19-20H,4-5,15H2,1-3H3,(H,16,23)(H,17,25)(H,18,24)(H,21,22)
InChIKeyBQFPITGDCHWWGV-UHFFFAOYSA-N
MW362.38 g/mol
LogP-3.49
Rot. Bonds10

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 19941959) has the molecular formula C14H26N4O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID19941959
Molecular FormulaC14H26N4O7
Molecular Weight362.38 g/mol
Exact Mass362.18
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C14H26N4O7/c1-6(2)11(18-13(24)10(15)7(3)20)14(25)17-8(5-19)12(23)16-4-9(21)22/h6-8,10-11,19-20H,4-5,15H2,1-3H3,(H,16,23)(H,17,25)(H,18,24)(H,21,22)
InChIKeyBQFPITGDCHWWGV-UHFFFAOYSA-N
XLogP-3.49
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745403
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19941702
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745004
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19941730
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 88680167
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19942019
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 19940703
(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 46841508
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744744
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18297703
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18500909
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18745962

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 19941959) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is BQFPITGDCHWWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O7/c1-6(2)11(18-13(24)10(15)7(3)20)14(25)17-8(5-19)12(23)16-4-9(21)22/h6-8,10-11,19-20H,4-5,15H2,1-3H3,(H,16,23)(H,17,25)(H,18,24)(H,21,22).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 362.38 g/mol, XLogP of -3.49, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 19941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).