[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid

C19H23N3O5S — CID 10024248

IUPAC[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-20-19(24)17(21-18(23)12-9-14-5-3-2-4-6-14)13-15-7-10-16(11-8-15)22-28(25,26)27/h2-8,10-11,17,22H,9,12-13H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/t17-/m1/s1
InChIKeyMKNKAZCKQOVQAC-QGZVFWFLSA-N
MW405.48 g/mol
LogP1.31
Rot. Bonds9

About [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid

[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid (PubChem CID 10024248) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
PubChem CID10024248
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
SMILESCNC(=O)[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-20-19(24)17(21-18(23)12-9-14-5-3-2-4-6-14)13-15-7-10-16(11-8-15)22-28(25,26)27/h2-8,10-11,17,22H,9,12-13H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/t17-/m1/s1
InChIKeyMKNKAZCKQOVQAC-QGZVFWFLSA-N
XLogP1.31
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[3-[(E)-but-1-enyl]sulfanyl-3-methylimino-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid
CID 143601504
[4-[(2S)-2-(benzenesulfonamido)-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid
CID 10364401
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid (CID 10024248) is [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid is CNC(=O)[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)CCc1ccccc1.
What is the InChIKey of [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
The InChIKey is MKNKAZCKQOVQAC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-20-19(24)17(21-18(23)12-9-14-5-3-2-4-6-14)13-15-7-10-16(11-8-15)22-28(25,26)27/h2-8,10-11,17,22H,9,12-13H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/t17-/m1/s1.
What are the key properties of [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid?
[4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid has a molecular weight of 405.48 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(methylamino)-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl]sulfamic acid is sourced from PubChem (CID 10024248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).