(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid

C10H20N2O3S — CID 107773461

IUPAC(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCNC(=O)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(2)3-4-12-9(13)6-16-5-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyMTMQFAFUFILWJU-MRVPVSSYSA-N
MW248.35 g/mol
LogP0.29
Rot. Bonds8

About (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107773461) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107773461
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCNC(=O)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(2)3-4-12-9(13)6-16-5-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyMTMQFAFUFILWJU-MRVPVSSYSA-N
XLogP0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
2-(2-aminopropylsulfanyl)-N-(3-methylbutyl)acetamide
CID 66219969
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
3-[2-[2-[[(2S,3R,4S,5R)-6-[2-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]ethylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 90382227
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-(2-methylpropylsulfanyl)acetamide
CID 156547182
(2R)-2-amino-3-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 61142490
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 107773461) is (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(C)CCNC(=O)CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is MTMQFAFUFILWJU-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7(2)3-4-12-9(13)6-16-5-8(11)10(14)15/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).