5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C15H21NO6S — CID 103690229

IUPAC5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCS(=O)(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-2-23(20,21)10-6-9-13(14(17)18)16-15(19)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyPXIJDPNKNHMLHF-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.58
Rot. Bonds9

About 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid

5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 103690229) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID103690229
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCS(=O)(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-2-23(20,21)10-6-9-13(14(17)18)16-15(19)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyPXIJDPNKNHMLHF-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 103690229) is 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CCS(=O)(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is PXIJDPNKNHMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-2-23(20,21)10-6-9-13(14(17)18)16-15(19)22-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 103690229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).