(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate

C13H17N2O2S- — CID 7338350

IUPAC(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
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)/p-1/t9-,11-/m0/s1
InChIKeyKRKBSIJUCVXTLT-ONGXEEELSA-M
MW265.36 g/mol
LogP1.14
Rot. Bonds5

About (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate

(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate (PubChem CID 7338350) has the molecular formula C13H17N2O2S- and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
PubChem CID7338350
Molecular FormulaC13H17N2O2S-
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
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)/p-1/t9-,11-/m0/s1
InChIKeyKRKBSIJUCVXTLT-ONGXEEELSA-M
XLogP1.14
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate (CID 7338350) is (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate is CC[C@H](C)[C@H](NC(=S)Nc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate?
The InChIKey is KRKBSIJUCVXTLT-ONGXEEELSA-M. 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)/p-1/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate?
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate has a molecular weight of 265.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate is sourced from PubChem (CID 7338350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).