2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid

C16H23NO3S — CID 60793044

IUPAC2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid
SMILESCCC(C)NC(=O)C(C)SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-11(2)17-15(18)12(3)21-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRORNXZBQAJZZQP-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.72
Rot. Bonds8

About 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid

2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid (PubChem CID 60793044) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid
PubChem CID60793044
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid
SMILESCCC(C)NC(=O)C(C)SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-4-11(2)17-15(18)12(3)21-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRORNXZBQAJZZQP-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126010648
N-butan-2-yl-2,2-diphenylacetamide
CID 3094060
N-butan-2-yl-2-hydroxy-2-phenylacetamide
CID 60674876
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
(2R)-2-bromo-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 51660002
N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66348555
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
2-(chloroamino)-N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 89079838

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid (CID 60793044) is 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid is CCC(C)NC(=O)C(C)SC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid?
The InChIKey is RORNXZBQAJZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-11(2)17-15(18)12(3)21-14(16(19)20)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid?
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 60793044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).