(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid

C12H20N2O6 — CID 13461668

IUPAC(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-5(2)7(11(17)18)13-9(15)10(16)14-8(6(3)4)12(19)20/h5-8H,1-4H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyAMBQILGDWCCVLP-YUMQZZPRSA-N
MW288.30 g/mol
LogP-0.56
Rot. Bonds6

About (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid (PubChem CID 13461668) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid
PubChem CID13461668
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-5(2)7(11(17)18)13-9(15)10(16)14-8(6(3)4)12(19)20/h5-8H,1-4H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyAMBQILGDWCCVLP-YUMQZZPRSA-N
XLogP-0.56
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Glycyl-L-leucine
CID 92843
L-Alanyl-L-alanine
CID 5484352
Ala-Val
CID 96799
D-Alanyl-D-Alanine
CID 5460362
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Val-Ser
CID 6992640
Ala-Ile
CID 7408079
Val-Ala
CID 6992638
N-Acetyl-L-valine
CID 66789
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid (CID 13461668) is (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid?
The InChIKey is AMBQILGDWCCVLP-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-5(2)7(11(17)18)13-9(15)10(16)14-8(6(3)4)12(19)20/h5-8H,1-4H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 13461668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).