(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide

C19H28N2O2 — CID 139903087

IUPAC(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-6-10-15(17(20)22)16(19(3,4)5)18(23)21-13(2)14-11-8-7-9-12-14/h6-9,11-13,15-16H,1,10H2,2-5H3,(H2,20,22)(H,21,23)/t13-,15?,16-/m1/s1
InChIKeyILMLTKWISKEKKW-YAELJHOLSA-N
MW316.44 g/mol
LogP3.20
Rot. Bonds7

About (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide

(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide (PubChem CID 139903087) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide
PubChem CID139903087
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide
SMILESC=CCC(C(N)=O)[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-6-10-15(17(20)22)16(19(3,4)5)18(23)21-13(2)14-11-8-7-9-12-14/h6-9,11-13,15-16H,1,10H2,2-5H3,(H2,20,22)(H,21,23)/t13-,15?,16-/m1/s1
InChIKeyILMLTKWISKEKKW-YAELJHOLSA-N
XLogP3.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 65228366
2,2-dimethyl-N-(1-phenylethyl)pent-4-enamide
CID 71378994
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67530189
2,3-dimethoxy-N,N'-bis(1-phenylethyl)butanediamide;2,3-dimethoxy-N,N'-bis(prop-2-enyl)butanediamide
CID 90979359
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
[(1R)-1-phenylethyl]thiourea
CID 696701
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
3-amino-2,2,3-trimethyl-N-(1-phenylethyl)butanamide
CID 65264623
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
CID 101163130
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide?
The IUPAC name of (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide (CID 139903087) is (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide is C=CCC(C(N)=O)[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide?
The InChIKey is ILMLTKWISKEKKW-YAELJHOLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-6-10-15(17(20)22)16(19(3,4)5)18(23)21-13(2)14-11-8-7-9-12-14/h6-9,11-13,15-16H,1,10H2,2-5H3,(H2,20,22)(H,21,23)/t13-,15?,16-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide?
(3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide has a molecular weight of 316.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-N'-[(1R)-1-phenylethyl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 139903087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).