2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide

C11H13N3O5S — CID 106165597

IUPAC2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
SMILESNC(=O)C(O)CNC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O5S/c12-11(17)9(15)5-13-10(16)6-20-8-3-1-7(2-4-8)14(18)19/h1-4,9,15H,5-6H2,(H2,12,17)(H,13,16)
InChIKeyOGSSEMPZDZMWQL-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.35
Rot. Bonds7

About 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide

2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide (PubChem CID 106165597) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound Name2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
PubChem CID106165597
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
SMILESNC(=O)C(O)CNC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O5S/c12-11(17)9(15)5-13-10(16)6-20-8-3-1-7(2-4-8)14(18)19/h1-4,9,15H,5-6H2,(H2,12,17)(H,13,16)
InChIKeyOGSSEMPZDZMWQL-UHFFFAOYSA-N
XLogP-0.35
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-hydroxypropanamide
CID 106165984
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide (CID 106165597) is 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide is NC(=O)C(O)CNC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is OGSSEMPZDZMWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c12-11(17)9(15)5-13-10(16)6-20-8-3-1-7(2-4-8)14(18)19/h1-4,9,15H,5-6H2,(H2,12,17)(H,13,16).
What are the key properties of 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide?
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 299.31 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 106165597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).