(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid

C10H13ClN4O2 — CID 144730892

IUPAC(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid
SMILESN/C(C(=O)O)=C(/N)N(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN4O2/c11-7-3-1-6(2-4-7)5-15(14)9(13)8(12)10(16)17/h1-4H,5,12-14H2,(H,16,17)/b9-8-
InChIKeyQLTTZIZCFUXKOQ-HJWRWDBZSA-N
MW256.69 g/mol
LogP0.19
Rot. Bonds4

About (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid

(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid (PubChem CID 144730892) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid
PubChem CID144730892
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid
SMILESN/C(C(=O)O)=C(/N)N(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN4O2/c11-7-3-1-6(2-4-7)5-15(14)9(13)8(12)10(16)17/h1-4H,5,12-14H2,(H,16,17)/b9-8-
InChIKeyQLTTZIZCFUXKOQ-HJWRWDBZSA-N
XLogP0.19
TPSA118.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid (CID 144730892) is (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid is N/C(C(=O)O)=C(/N)N(N)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid?
The InChIKey is QLTTZIZCFUXKOQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c11-7-3-1-6(2-4-7)5-15(14)9(13)8(12)10(16)17/h1-4H,5,12-14H2,(H,16,17)/b9-8-.
What are the key properties of (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid?
(Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid has a molecular weight of 256.69 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-diamino-3-[amino-[(4-chlorophenyl)methyl]amino]prop-2-enoic acid is sourced from PubChem (CID 144730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).