(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid

C7H14N4O3S — CID 58468427

IUPAC(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILES[H]/N=C(\N)N(C)CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H14N4O3S/c1-11(7(8)9)2-5(12)10-4(3-15)6(13)14/h4,15H,2-3H2,1H3,(H3,8,9)(H,10,12)(H,13,14)/t4-/m0/s1
InChIKeyHCHWZHSKKBAHJR-BYPYZUCNSA-N
MW234.28 g/mol
LogP-1.69
Rot. Bonds5

About (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 58468427) has the molecular formula C7H14N4O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID58468427
Molecular FormulaC7H14N4O3S
Molecular Weight234.28 g/mol
Exact Mass234.08
IUPAC Name(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILES[H]/N=C(\N)N(C)CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H14N4O3S/c1-11(7(8)9)2-5(12)10-4(3-15)6(13)14/h4,15H,2-3H2,1H3,(H3,8,9)(H,10,12)(H,13,14)/t4-/m0/s1
InChIKeyHCHWZHSKKBAHJR-BYPYZUCNSA-N
XLogP-1.69
TPSA119.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479
2-aminobutanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10286051
(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid
CID 54046473
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoyl]-methylamino]acetyl]amino]-4-sulfanylbutanoic acid
CID 175731114
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61152892
(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 87803382
2-[carbamimidoyl(methyl)amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10062976
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
CID 175308633

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 58468427) is (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid is [H]/N=C(\N)N(C)CC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is HCHWZHSKKBAHJR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H14N4O3S/c1-11(7(8)9)2-5(12)10-4(3-15)6(13)14/h4,15H,2-3H2,1H3,(H3,8,9)(H,10,12)(H,13,14)/t4-/m0/s1.
What are the key properties of (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of -1.69, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 58468427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).