(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid

C21H29NO4S — CID 7063115

IUPAC(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N[C@H](C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H29NO4S/c1-13(2)17-3-5-18(6-4-17)27(25,26)22-19(20(23)24)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16,19,22H,7-12H2,1-2H3,(H,23,24)/t14?,15?,16?,19-,21?/m1/s1
InChIKeyNVHWFSUIZAQYPP-KXDMBUCYSA-N
MW391.53 g/mol
LogP3.76
Rot. Bonds6

About (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid

(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid (PubChem CID 7063115) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid
PubChem CID7063115
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N[C@H](C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H29NO4S/c1-13(2)17-3-5-18(6-4-17)27(25,26)22-19(20(23)24)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16,19,22H,7-12H2,1-2H3,(H,23,24)/t14?,15?,16?,19-,21?/m1/s1
InChIKeyNVHWFSUIZAQYPP-KXDMBUCYSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
CID 7970952
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
(2R)-2-(1-adamantyl)-2-[[4-(diethylsulfamoyl)benzoyl]amino]acetic acid
CID 7154543
N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22201483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The IUPAC name of (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid (CID 7063115) is (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid is CC(C)c1ccc(S(=O)(=O)N[C@H](C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The InChIKey is NVHWFSUIZAQYPP-KXDMBUCYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-13(2)17-3-5-18(6-4-17)27(25,26)22-19(20(23)24)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16,19,22H,7-12H2,1-2H3,(H,23,24)/t14?,15?,16?,19-,21?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid has a molecular weight of 391.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 7063115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).