2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid

C10H18N2O3S — CID 60929743

IUPAC2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NCC1CC1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c11-8(10(14)15)3-4-16-6-9(13)12-5-7-1-2-7/h7-8H,1-6,11H2,(H,12,13)(H,14,15)
InChIKeyGVUJQDHOJVFWLT-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.05
Rot. Bonds8

About 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60929743) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60929743
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)NCC1CC1)C(=O)O
InChIInChI=1S/C10H18N2O3S/c11-8(10(14)15)3-4-16-6-9(13)12-5-7-1-2-7/h7-8H,1-6,11H2,(H,12,13)(H,14,15)
InChIKeyGVUJQDHOJVFWLT-UHFFFAOYSA-N
XLogP0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 66219314
(2S)-2-amino-5-oxo-5-(piperidin-4-ylmethylamino)pentanoic acid
CID 67154306
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
2-amino-4-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930239
2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
2-amino-4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60920763
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 54933807
2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929144
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 60929743) is 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)NCC1CC1)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is GVUJQDHOJVFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c11-8(10(14)15)3-4-16-6-9(13)12-5-7-1-2-7/h7-8H,1-6,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 246.33 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).