4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

C12H22N2O5 — CID 59775131

IUPAC4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(14-11(18)19-12(2,3)4)10(17)13-7-5-6-9(15)16/h8H,5-7H2,1-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyGYJNTNCTHICRBK-QMMMGPOBSA-N
MW274.32 g/mol
LogP0.88
Rot. Bonds6

About 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (PubChem CID 59775131) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
PubChem CID59775131
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(14-11(18)19-12(2,3)4)10(17)13-7-5-6-9(15)16/h8H,5-7H2,1-4H3,(H,13,17)(H,14,18)(H,15,16)/t8-/m0/s1
InChIKeyGYJNTNCTHICRBK-QMMMGPOBSA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (CID 59775131) is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The InChIKey is GYJNTNCTHICRBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(14-11(18)19-12(2,3)4)10(17)13-7-5-6-9(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 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 59775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).