(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid

C13H18N2O2S — CID 876002

IUPAC(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m1/s1
InChIKeyKRKBSIJUCVXTLT-MWLCHTKSSA-N
MW266.37 g/mol
LogP2.47
Rot. Bonds5

About (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid

(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid (PubChem CID 876002) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
PubChem CID876002
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m1/s1
InChIKeyKRKBSIJUCVXTLT-MWLCHTKSSA-N
XLogP2.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
CID 122100242

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid?
The IUPAC name of (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid (CID 876002) is (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid.
What is the SMILES notation for (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid?
The canonical SMILES for (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid is CC[C@@H](C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid?
The InChIKey is KRKBSIJUCVXTLT-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid?
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid has a molecular weight of 266.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid is sourced from PubChem (CID 876002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).