4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid

C12H18N2O7 — CID 123992120

IUPAC4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-12(2,3)21-11(20)13-6-7(10(18)19)14-8(15)4-5-9(16)17/h4-5,7H,6H2,1-3H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyOZTYOAPRWBIAQP-ZETCQYMHSA-N
MW302.28 g/mol
LogP-0.28
Rot. Bonds6

About 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid

4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 123992120) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID123992120
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-12(2,3)21-11(20)13-6-7(10(18)19)14-8(15)4-5-9(16)17/h4-5,7H,6H2,1-3H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyOZTYOAPRWBIAQP-ZETCQYMHSA-N
XLogP-0.28
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid (CID 123992120) is 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)NC[C@H](NC(=O)C=CC(=O)O)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OZTYOAPRWBIAQP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-12(2,3)21-11(20)13-6-7(10(18)19)14-8(15)4-5-9(16)17/h4-5,7H,6H2,1-3H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid?
4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 302.28 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123992120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).