(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid

C15H21NO6S — CID 87372260

IUPAC(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
SMILESCCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO6S/c1-2-9-22-15(18)13(8-10-23(19,20)21)16-14(17)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17)(H,19,20,21)/t13-/m0/s1
InChIKeyOMWZFABKEGLHRL-ZDUSSCGKSA-N
MW343.40 g/mol
LogP0.94
Rot. Bonds9

About (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid

(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid (PubChem CID 87372260) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
PubChem CID87372260
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
SMILESCCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)Cc1ccccc1
InChIInChI=1S/C15H21NO6S/c1-2-9-22-15(18)13(8-10-23(19,20)21)16-14(17)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17)(H,19,20,21)/t13-/m0/s1
InChIKeyOMWZFABKEGLHRL-ZDUSSCGKSA-N
XLogP0.94
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
CID 11131836
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
CID 176836509
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
N-(1-aminopentan-2-yl)-2-phenylacetamide
CID 65191478

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid?
The IUPAC name of (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid (CID 87372260) is (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid?
The canonical SMILES for (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid is CCCOC(=O)[C@H](CCS(=O)(=O)O)NC(=O)Cc1ccccc1.
What is the InChIKey of (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid?
The InChIKey is OMWZFABKEGLHRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-2-9-22-15(18)13(8-10-23(19,20)21)16-14(17)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid?
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid has a molecular weight of 343.40 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid is sourced from PubChem (CID 87372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).