(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid

C34H31F2N3O7S2 — CID 158832003

IUPAC(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid
SMILESC#Cc1ccc(CS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1.C#Cc1ccc(N=S(=O)(F)F)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO4S.C9H11NO2.C8H5F2NOS/c1-2-13-8-10-14(11-9-13)12-23(21,22)18-16(17(19)20)15-6-4-3-5-7-15;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-7-3-5-8(6-4-7)11-13(9,10)12/h1,3-11,16,18H,12H2,(H,19,20);1-5,8H,6,10H2,(H,11,12);1,3-6H/t16-;8-;/m00./s1
InChIKeyIXDVCFDBRRCLBL-SZRRAYFDSA-N
MW695.77 g/mol
LogP5.09
Rot. Bonds10

About (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid

(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid (PubChem CID 158832003) has the molecular formula C34H31F2N3O7S2 and a molecular weight of 695.77 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid
PubChem CID158832003
Molecular FormulaC34H31F2N3O7S2
Molecular Weight695.77 g/mol
Exact Mass695.16
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid
SMILESC#Cc1ccc(CS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1.C#Cc1ccc(N=S(=O)(F)F)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO4S.C9H11NO2.C8H5F2NOS/c1-2-13-8-10-14(11-9-13)12-23(21,22)18-16(17(19)20)15-6-4-3-5-7-15;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-7-3-5-8(6-4-7)11-13(9,10)12/h1,3-11,16,18H,12H2,(H,19,20);1-5,8H,6,10H2,(H,11,12);1,3-6H/t16-;8-;/m00./s1
InChIKeyIXDVCFDBRRCLBL-SZRRAYFDSA-N
XLogP5.09
TPSA176.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-[(4-ethynylphenyl)sulfamoylamino]-2-phenylacetic acid
CID 139506987
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-[4-(benzhydryldiazenyl)phenyl]propanoic acid
CID 123906750
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid (CID 158832003) is (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid is C#Cc1ccc(CS(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1.C#Cc1ccc(N=S(=O)(F)F)cc1.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid?
The InChIKey is IXDVCFDBRRCLBL-SZRRAYFDSA-N. The full InChI is InChI=1S/C17H15NO4S.C9H11NO2.C8H5F2NOS/c1-2-13-8-10-14(11-9-13)12-23(21,22)18-16(17(19)20)15-6-4-3-5-7-15;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-7-3-5-8(6-4-7)11-13(9,10)12/h1,3-11,16,18H,12H2,(H,19,20);1-5,8H,6,10H2,(H,11,12);1,3-6H/t16-;8-;/m00./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid?
(2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid has a molecular weight of 695.77 g/mol, XLogP of 5.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;(4-ethynylphenyl)imino-difluoro-oxo-λ6-sulfane;(2S)-2-[(4-ethynylphenyl)methylsulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 158832003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).