(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid

C10H16N2O5 — CID 144508954

IUPAC(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h4-6H,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/b5-4+/t6-/m0/s1
InChIKeyOROOXPOSTNITBY-OVCGOVNKSA-N
MW244.25 g/mol
LogP0.01
Rot. Bonds4

About (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid

(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid (PubChem CID 144508954) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
PubChem CID144508954
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h4-6H,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/b5-4+/t6-/m0/s1
InChIKeyOROOXPOSTNITBY-OVCGOVNKSA-N
XLogP0.01
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S,3S)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 13488982
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
CID 139263768
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid?
The IUPAC name of (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid (CID 144508954) is (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid.
What is the SMILES notation for (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid?
The canonical SMILES for (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid is CC(C)(C)OC(=O)N[C@@H](/C=C/C(N)=O)C(=O)O.
What is the InChIKey of (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid?
The InChIKey is OROOXPOSTNITBY-OVCGOVNKSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h4-6H,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/b5-4+/t6-/m0/s1.
What are the key properties of (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid?
(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid is sourced from PubChem (CID 144508954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).