(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid

C14H26N2O4 — CID 119194294

IUPAC(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-6-9(2)12(13(19)20)16-11(18)8-15-10(17)7-14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyXOBGRCRLGNNUOX-CABZTGNLSA-N
MW286.37 g/mol
LogP1.15
Rot. Bonds7

About (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid (PubChem CID 119194294) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
PubChem CID119194294
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-6-9(2)12(13(19)20)16-11(18)8-15-10(17)7-14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9-,12-/m0/s1
InChIKeyXOBGRCRLGNNUOX-CABZTGNLSA-N
XLogP1.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 4182583
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119225652
3-methyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]pentanoic acid
CID 61201554
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18235686

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid (CID 119194294) is (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XOBGRCRLGNNUOX-CABZTGNLSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-6-9(2)12(13(19)20)16-11(18)8-15-10(17)7-14(3,4)5/h9,12H,6-8H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).