(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid

C12H25NO8 — CID 87925416

IUPAC(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(OCC(O)CO)OCC(O)CO
InChIInChI=1S/C12H25NO8/c1-8(2)3-11(12(18)19)13(20-6-9(16)4-14)21-7-10(17)5-15/h8-11,14-17H,3-7H2,1-2H3,(H,18,19)/t9?,10?,11-/m0/s1
InChIKeyVIRHPTXWIGLESN-ILDUYXDCSA-N
MW311.33 g/mol
LogP-1.64
Rot. Bonds12

About (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid

(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid (PubChem CID 87925416) has the molecular formula C12H25NO8 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid
PubChem CID87925416
Molecular FormulaC12H25NO8
Molecular Weight311.33 g/mol
Exact Mass311.16
IUPAC Name(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(OCC(O)CO)OCC(O)CO
InChIInChI=1S/C12H25NO8/c1-8(2)3-11(12(18)19)13(20-6-9(16)4-14)21-7-10(17)5-15/h8-11,14-17H,3-7H2,1-2H3,(H,18,19)/t9?,10?,11-/m0/s1
InChIKeyVIRHPTXWIGLESN-ILDUYXDCSA-N
XLogP-1.64
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
carbonic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 157221053
2,3-bis(2,3-dihydroxypropoxy)butanedioic acid
CID 174626088
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
2-(2,3-dihydroxypropoxy)-2-hydroxyacetic acid
CID 87578762
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
(2S,3R)-2-(2,3-dihydroxypropoxyamino)-3-hydroxybutanoic acid
CID 87925578
2-[2-methoxyethyl(methyl)amino]-4-methylpentanoic acid
CID 18426364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid (CID 87925416) is (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(OCC(O)CO)OCC(O)CO.
What is the InChIKey of (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid?
The InChIKey is VIRHPTXWIGLESN-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H25NO8/c1-8(2)3-11(12(18)19)13(20-6-9(16)4-14)21-7-10(17)5-15/h8-11,14-17H,3-7H2,1-2H3,(H,18,19)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid?
(2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid has a molecular weight of 311.33 g/mol, XLogP of -1.64, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2,3-dihydroxypropoxy)amino]-4-methylpentanoic acid is sourced from PubChem (CID 87925416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).