(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid

C10H18N2O5S — CID 146684680

IUPAC(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18-6-4-7(9(15)16)12-10(17)11-5-2-3-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)/t7-/m0/s1
InChIKeyMULDYIFYASLLHX-ZETCQYMHSA-N
MW278.33 g/mol
LogP0.36
Rot. Bonds9

About (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 146684680) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID146684680
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18-6-4-7(9(15)16)12-10(17)11-5-2-3-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)/t7-/m0/s1
InChIKeyMULDYIFYASLLHX-ZETCQYMHSA-N
XLogP0.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 146684680) is (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is MULDYIFYASLLHX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-18-6-4-7(9(15)16)12-10(17)11-5-2-3-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 146684680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).