2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

C12H22N2O5 — CID 7014901

IUPAC2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m0/s1
InChIKeyBWPKSNMGVTYXQQ-VIFPVBQESA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds5

About 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (PubChem CID 7014901) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
PubChem CID7014901
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m0/s1
InChIKeyBWPKSNMGVTYXQQ-VIFPVBQESA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic 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

Ala-Val
CID 96799
Val-Ala
CID 6992638
L-Valyl-L-valine
CID 107475
Boc-L-Valine
CID 83693
Leu-Gly-Gly
CID 70910
Val-Gly
CID 6993111
CID 6997289
CID 6997289
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
Boc-DL-valine
CID 270655
2-(2-{[(Tert-butoxy)carbonyl]amino}acetamido)acetic acid
CID 333466
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (CID 7014901) is 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The InChIKey is BWPKSNMGVTYXQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is sourced from PubChem (CID 7014901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).