(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid

C15H21N3O4S — CID 54256681

IUPAC(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(NC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-3-9-12(13(19)20)18(17-14(16)23)15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,20)(H3,16,17,23)/t12-/m0/s1
InChIKeyRAOFKZAYHKOWBO-LBPRGKRZSA-N
MW339.42 g/mol
LogP2.02
Rot. Bonds7

About (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid

(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid (PubChem CID 54256681) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid
PubChem CID54256681
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(NC(N)=S)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O4S/c1-2-3-9-12(13(19)20)18(17-14(16)23)15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,20)(H3,16,17,23)/t12-/m0/s1
InChIKeyRAOFKZAYHKOWBO-LBPRGKRZSA-N
XLogP2.02
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
benzyl 2-butylhexanoate
CID 175287311
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
benzyl N-phenylmethoxy-N-[2-(3-phenylpropyl)hexanoyl]carbamate
CID 151453047
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid (CID 54256681) is (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid is CCCC[C@@H](C(=O)O)N(NC(N)=S)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid?
The InChIKey is RAOFKZAYHKOWBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-3-9-12(13(19)20)18(17-14(16)23)15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,19,20)(H3,16,17,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid?
(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid has a molecular weight of 339.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 54256681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).