(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid

C9H18N2O4S — CID 104866570

IUPAC(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)N[C@H](C)C(=O)O)S(C)=O
InChIInChI=1S/C9H18N2O4S/c1-6(16(3)15)4-5-10-9(14)11-7(2)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t6?,7-,16?/m1/s1
InChIKeyZJFJSTZHXPQMFD-PWHQDVRTSA-N
MW250.32 g/mol
LogP-0.08
Rot. Bonds6

About (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid

(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid (PubChem CID 104866570) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
PubChem CID104866570
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)N[C@H](C)C(=O)O)S(C)=O
InChIInChI=1S/C9H18N2O4S/c1-6(16(3)15)4-5-10-9(14)11-7(2)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t6?,7-,16?/m1/s1
InChIKeyZJFJSTZHXPQMFD-PWHQDVRTSA-N
XLogP-0.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
CID 129434504
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
CID 104866571
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727
1-[(3-methylsulfinylbutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113490762
(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
CID 104763805

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid (CID 104866570) is (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid is CC(CCNC(=O)N[C@H](C)C(=O)O)S(C)=O.
What is the InChIKey of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid?
The InChIKey is ZJFJSTZHXPQMFD-PWHQDVRTSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-6(16(3)15)4-5-10-9(14)11-7(2)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t6?,7-,16?/m1/s1.
What are the key properties of (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid?
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104866570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).