(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid

C9H18N4O4S — CID 118493112

IUPAC(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid
SMILESCC(CC(=O)O)/N=C(\N)NSCC[C@@H](N)C(=O)O
InChIInChI=1S/C9H18N4O4S/c1-5(4-7(14)15)12-9(11)13-18-3-2-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5?,6-/m1/s1
InChIKeyNRXXQZXLJATBBQ-PRJDIBJQSA-N
MW278.33 g/mol
LogP-0.80
Rot. Bonds8

About (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid

(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid (PubChem CID 118493112) has the molecular formula C9H18N4O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid
PubChem CID118493112
Molecular FormulaC9H18N4O4S
Molecular Weight278.33 g/mol
Exact Mass278.10
IUPAC Name(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid
SMILESCC(CC(=O)O)/N=C(\N)NSCC[C@@H](N)C(=O)O
InChIInChI=1S/C9H18N4O4S/c1-5(4-7(14)15)12-9(11)13-18-3-2-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5?,6-/m1/s1
InChIKeyNRXXQZXLJATBBQ-PRJDIBJQSA-N
XLogP-0.80
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid with MolForge

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid
CID 25151356
3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
CID 156544480
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid (CID 118493112) is (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid is CC(CC(=O)O)/N=C(\N)NSCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid?
The InChIKey is NRXXQZXLJATBBQ-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H18N4O4S/c1-5(4-7(14)15)12-9(11)13-18-3-2-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5?,6-/m1/s1.
What are the key properties of (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid?
(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.80, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid is sourced from PubChem (CID 118493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).