(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid

C12H16N2O2S — CID 912958

IUPAC(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeySHPIPEIGMKCMEE-SNVBAGLBSA-N
MW252.34 g/mol
LogP2.08
Rot. Bonds4

About (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid

(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid (PubChem CID 912958) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
PubChem CID912958
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeySHPIPEIGMKCMEE-SNVBAGLBSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.08
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

(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 28508833
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid (CID 912958) is (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid is CC(C)[C@@H](NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid?
The InChIKey is SHPIPEIGMKCMEE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid?
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid is sourced from PubChem (CID 912958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).