2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid

C12H22N2O5S — CID 7016875

IUPAC2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,3)19-11(18)14-8(5-6-20-4)10(17)13-7-9(15)16/h8H,5-7H2,1-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyPEKPTLWQVLOJAJ-QMMMGPOBSA-N
MW306.38 g/mol
LogP0.83
Rot. Bonds7

About 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 7016875) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID7016875
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-12(2,3)19-11(18)14-8(5-6-20-4)10(17)13-7-9(15)16/h8H,5-7H2,1-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyPEKPTLWQVLOJAJ-QMMMGPOBSA-N
XLogP0.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]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

L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
Methionylglycine
CID 259185
Methionylalanine
CID 14878381
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Boc-L-methionine
CID 89857
L-Methionyl-L-alanine
CID 7009581
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-(methylsulfanyl)propyl]carbamate
CID 11709032
N-formylmethionylalanine
CID 4363
H-Met-met-OH
CID 6993082
Valyl-Methionine
CID 6993039
N-(tert-Butyloxycarbonyl)-D-methionine
CID 111051

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 7016875) is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is PEKPTLWQVLOJAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-12(2,3)19-11(18)14-8(5-6-20-4)10(17)13-7-9(15)16/h8H,5-7H2,1-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 306.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 7016875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).