2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid

C6H12N3O5P — CID 175022354

IUPAC2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid
SMILES[H]/N=C(\N)N(C)C(C=C)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H12N3O5P/c1-3-6(4(10)11,15(12,13)14)9(2)5(7)8/h3H,1H2,2H3,(H3,7,8)(H,10,11)(H2,12,13,14)
InChIKeyGUBMFUISKADNAH-UHFFFAOYSA-N
MW237.15 g/mol
LogP-1.04
Rot. Bonds4

About 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid

2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid (PubChem CID 175022354) has the molecular formula C6H12N3O5P and a molecular weight of 237.15 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid
PubChem CID175022354
Molecular FormulaC6H12N3O5P
Molecular Weight237.15 g/mol
Exact Mass237.05
IUPAC Name2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid
SMILES[H]/N=C(\N)N(C)C(C=C)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H12N3O5P/c1-3-6(4(10)11,15(12,13)14)9(2)5(7)8/h3H,1H2,2H3,(H3,7,8)(H,10,11)(H2,12,13,14)
InChIKeyGUBMFUISKADNAH-UHFFFAOYSA-N
XLogP-1.04
TPSA147.94 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[carbamimidoyl(methyl)amino]but-3-enoic acid
CID 175022605
[2-[carbamimidoyl(methyl)amino]acetyl]oxy-ethenylphosphinic acid
CID 175025141
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
1,1-bis[1-(dimethylamino)prop-2-enyl]guanidine
CID 88754158
prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
CID 173402457
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
CID 175308633
1-ethenyl-1-hydroxyguanidine;hydrochloride
CID 174443893
1,1-bis(ethenyl)guanidine
CID 174821814
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid (CID 175022354) is 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid is [H]/N=C(\N)N(C)C(C=C)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid?
The InChIKey is GUBMFUISKADNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3O5P/c1-3-6(4(10)11,15(12,13)14)9(2)5(7)8/h3H,1H2,2H3,(H3,7,8)(H,10,11)(H2,12,13,14).
What are the key properties of 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid?
2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid has a molecular weight of 237.15 g/mol, XLogP of -1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-2-phosphonobut-3-enoic acid is sourced from PubChem (CID 175022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).