(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid

C10H18N2O5 — CID 139743955

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
SMILES[2H]N(C)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11-3)4-7(13)14/h5-6,8,11H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1/i/hD
InChIKeyNQLPQWAVBRUDDI-MSAZGCMASA-N
MW247.27 g/mol
LogP-0.73
Rot. Bonds7

About (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 139743955) has the molecular formula C10H18N2O5 and a molecular weight of 247.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID139743955
Molecular FormulaC10H18N2O5
Molecular Weight247.27 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
SMILES[2H]N(C)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11-3)4-7(13)14/h5-6,8,11H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1/i/hD
InChIKeyNQLPQWAVBRUDDI-MSAZGCMASA-N
XLogP-0.73
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic 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

3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145457700
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
CID 79202638
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18255762
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18238609
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18746632
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 145455017
2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 18220578
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid (CID 139743955) is (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid is [2H]N(C)[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is NQLPQWAVBRUDDI-MSAZGCMASA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11-3)4-7(13)14/h5-6,8,11H,4H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1/i/hD.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 247.27 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 139743955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).