(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid

C12H24N2O3S — CID 107773379

IUPAC(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCC(C)NC(=O)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-8(2)4-5-9(3)14-11(15)7-18-6-10(13)12(16)17/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1
InChIKeyQFOHBPWVVPHRCR-QVDQXJPCSA-N
MW276.40 g/mol
LogP1.07
Rot. Bonds9

About (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107773379) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107773379
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)CCC(C)NC(=O)CSC[C@@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-8(2)4-5-9(3)14-11(15)7-18-6-10(13)12(16)17/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1
InChIKeyQFOHBPWVVPHRCR-QVDQXJPCSA-N
XLogP1.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
2-(2-aminopropylsulfanyl)-N-(6-methylheptan-2-yl)acetamide
CID 66217982
(5S)-2-amino-5-[(2-iodoacetyl)amino]hexanoic acid
CID 122480461
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
2-(2-aminopropylsulfanyl)-N-(3-methylbutyl)acetamide
CID 66219969
(2R)-2-amino-3-methyl-3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442510
2-amino-3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 43440631
(2S)-2-amino-N-(5-methylhexan-2-yl)propanamide
CID 61146482
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 107773379) is (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(C)CCC(C)NC(=O)CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is QFOHBPWVVPHRCR-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-8(2)4-5-9(3)14-11(15)7-18-6-10(13)12(16)17/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.07, 9 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-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).