(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid

C7H15N3O3S — CID 14825252

IUPAC(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
SMILESNC(=O)NCCSCC[C@@H](N)C(=O)O
InChIInChI=1S/C7H15N3O3S/c8-5(6(11)12)1-3-14-4-2-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1
InChIKeyFCTOXMINUUWJEI-RXMQYKEDSA-N
MW221.28 g/mol
LogP-0.81
Rot. Bonds7

About (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid

(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid (PubChem CID 14825252) has the molecular formula C7H15N3O3S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
PubChem CID14825252
Molecular FormulaC7H15N3O3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Name(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid
SMILESNC(=O)NCCSCC[C@@H](N)C(=O)O
InChIInChI=1S/C7H15N3O3S/c8-5(6(11)12)1-3-14-4-2-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1
InChIKeyFCTOXMINUUWJEI-RXMQYKEDSA-N
XLogP-0.81
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-5-(carbamoylamino)-4,4-dideuteriopentanoic acid
CID 123785846
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
2-(carbamoylamino)-3-[2-(carbamoylamino)ethylsulfanyl]propanoic acid
CID 110192593

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid (CID 14825252) is (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid is NC(=O)NCCSCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid?
The InChIKey is FCTOXMINUUWJEI-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H15N3O3S/c8-5(6(11)12)1-3-14-4-2-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m1/s1.
What are the key properties of (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid?
(2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[2-(carbamoylamino)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 14825252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).