2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid

C16H23NO4S — CID 103089388

IUPAC2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
SMILESCCN(C(=O)OCc1ccccc1)C(CCCSC)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-3-17(14(15(18)19)10-7-11-22-2)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,18,19)
InChIKeyCKXDLBKYRGGYMV-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.24
Rot. Bonds9

About 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid

2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid (PubChem CID 103089388) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
PubChem CID103089388
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
SMILESCCN(C(=O)OCc1ccccc1)C(CCCSC)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-3-17(14(15(18)19)10-7-11-22-2)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,18,19)
InChIKeyCKXDLBKYRGGYMV-UHFFFAOYSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid
CID 54256681
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid (CID 103089388) is 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid is CCN(C(=O)OCc1ccccc1)C(CCCSC)C(=O)O.
What is the InChIKey of 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid?
The InChIKey is CKXDLBKYRGGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-17(14(15(18)19)10-7-11-22-2)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid?
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid has a molecular weight of 325.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 103089388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).