(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C12H21N3O4 — CID 178058500

IUPAC(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)5-8(6-13)7-14-4/h6-7,9H,5,13H2,1-4H3,(H,15,18)(H,16,17)/b8-6-,14-7+
InChIKeyLNZDPFXKERIYLB-VGVFFUEXSA-N
MW271.32 g/mol
LogP0.90
Rot. Bonds5

About (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 178058500) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID178058500
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)5-8(6-13)7-14-4/h6-7,9H,5,13H2,1-4H3,(H,15,18)(H,16,17)/b8-6-,14-7+
InChIKeyLNZDPFXKERIYLB-VGVFFUEXSA-N
XLogP0.90
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 178058500) is (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C/N=C/C(=C\N)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is LNZDPFXKERIYLB-VGVFFUEXSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)5-8(6-13)7-14-4/h6-7,9H,5,13H2,1-4H3,(H,15,18)(H,16,17)/b8-6-,14-7+.
What are the key properties of (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-4-(methyliminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 178058500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).