2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid

C15H20N2O6S — CID 69425574

IUPAC2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid
SMILESO=C(O)C(NC(=O)N1CCOCC1)C(Cc1ccccc1)S(=O)O
InChIInChI=1S/C15H20N2O6S/c18-14(19)13(16-15(20)17-6-8-23-9-7-17)12(24(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,20)(H,18,19)(H,21,22)
InChIKeyVPCGEFSQPWDNIT-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.31
Rot. Bonds6

About 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid

2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid (PubChem CID 69425574) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid.

Molecular Properties

Compound Name2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid
PubChem CID69425574
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid
SMILESO=C(O)C(NC(=O)N1CCOCC1)C(Cc1ccccc1)S(=O)O
InChIInChI=1S/C15H20N2O6S/c18-14(19)13(16-15(20)17-6-8-23-9-7-17)12(24(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,20)(H,18,19)(H,21,22)
InChIKeyVPCGEFSQPWDNIT-UHFFFAOYSA-N
XLogP0.31
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
(2R)-4-methyl-2-[1-(morpholine-4-carbonylamino)-2-phenylethyl]pentanoic acid
CID 70065737
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]morpholine-4-carboxamide
CID 110284593
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862

Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid?
The IUPAC name of 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid (CID 69425574) is 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid.
What is the SMILES notation for 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid?
The canonical SMILES for 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid is O=C(O)C(NC(=O)N1CCOCC1)C(Cc1ccccc1)S(=O)O.
What is the InChIKey of 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid?
The InChIKey is VPCGEFSQPWDNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c18-14(19)13(16-15(20)17-6-8-23-9-7-17)12(24(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,20)(H,18,19)(H,21,22).
What are the key properties of 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid?
2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid has a molecular weight of 356.40 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonylamino)-4-phenyl-3-sulfinobutanoic acid is sourced from PubChem (CID 69425574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).