[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid

C10H11N3O4S — CID 130300502

IUPAC[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
SMILESNC(=S)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O
InChIInChI=1S/C10H11N3O4S/c11-9(18)8(12-10(14)15)5-6-1-3-7(4-2-6)13(16)17/h1-4,8,12H,5H2,(H2,11,18)(H,14,15)/t8-/m0/s1
InChIKeyXQNVJUAMLFKVEN-QMMMGPOBSA-N
MW269.28 g/mol
LogP1.06
Rot. Bonds5

About [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid

[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid (PubChem CID 130300502) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
PubChem CID130300502
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
SMILESNC(=S)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O
InChIInChI=1S/C10H11N3O4S/c11-9(18)8(12-10(14)15)5-6-1-3-7(4-2-6)13(16)17/h1-4,8,12H,5H2,(H2,11,18)(H,14,15)/t8-/m0/s1
InChIKeyXQNVJUAMLFKVEN-QMMMGPOBSA-N
XLogP1.06
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamic acid
CID 130300530
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
[1-(4-nitrophenyl)-4-sulfanylbutan-2-yl]carbamic acid
CID 88722075
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid (CID 130300502) is [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid is NC(=S)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)O.
What is the InChIKey of [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
The InChIKey is XQNVJUAMLFKVEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11N3O4S/c11-9(18)8(12-10(14)15)5-6-1-3-7(4-2-6)13(16)17/h1-4,8,12H,5H2,(H2,11,18)(H,14,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid?
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid has a molecular weight of 269.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid is sourced from PubChem (CID 130300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).