(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide

C18H27N3O3 — CID 118234452

IUPAC(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C18H27N3O3/c1-18(2,3)21-16(23)12-10-14(17(19)24)20-15(22)11-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,24)(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyHYHMAQILHKCVRO-AWEZNQCLSA-N
MW333.43 g/mol
LogP1.28
Rot. Bonds8

About (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide

(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide (PubChem CID 118234452) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
PubChem CID118234452
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C18H27N3O3/c1-18(2,3)21-16(23)12-10-14(17(19)24)20-15(22)11-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,24)(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyHYHMAQILHKCVRO-AWEZNQCLSA-N
XLogP1.28
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
CID 158606646
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
CID 160669854
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
2-acetamido-4-phenylbutanamide
CID 67451841
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide?
The IUPAC name of (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide (CID 118234452) is (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide is CC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide?
The InChIKey is HYHMAQILHKCVRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)21-16(23)12-10-14(17(19)24)20-15(22)11-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,24)(H,20,22)(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide?
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide has a molecular weight of 333.43 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide is sourced from PubChem (CID 118234452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).