(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid

C12H24N2O3 — CID 103927168

IUPAC(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-6-7(2)8(13)10(15)14-9(11(16)17)12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t7?,8-,9-/m0/s1
InChIKeyQTHGNVPEMDQSKV-NPPUSCPJSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds5

About (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103927168) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103927168
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-6-7(2)8(13)10(15)14-9(11(16)17)12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t7?,8-,9-/m0/s1
InChIKeyQTHGNVPEMDQSKV-NPPUSCPJSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
CID 160584478
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 175862232
(2S,3S)-2-amino-3-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472767
(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
CID 65228808
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoic acid
CID 65229351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid (CID 103927168) is (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid is CCC(C)[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is QTHGNVPEMDQSKV-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-7(2)8(13)10(15)14-9(11(16)17)12(3,4)5/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t7?,8-,9-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).