(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid

C19H26N2O5 — CID 70364342

IUPAC(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)/C(=C/C(=O)O)CC(C)C
InChIInChI=1S/C19H26N2O5/c1-12(2)9-14(11-17(22)23)18(24)21-16(19(25)20-3)10-13-5-7-15(26-4)8-6-13/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/b14-11+/t16-/m0/s1
InChIKeyIKYOLBKALANBOF-UKYUDJEDSA-N
MW362.43 g/mol
LogP1.53
Rot. Bonds9

About (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid

(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid (PubChem CID 70364342) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
PubChem CID70364342
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)/C(=C/C(=O)O)CC(C)C
InChIInChI=1S/C19H26N2O5/c1-12(2)9-14(11-17(22)23)18(24)21-16(19(25)20-3)10-13-5-7-15(26-4)8-6-13/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/b14-11+/t16-/m0/s1
InChIKeyIKYOLBKALANBOF-UKYUDJEDSA-N
XLogP1.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]pentanamide
CID 70398166
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
CID 18395255
[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
CID 59873545
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
CID 139990084
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
CID 22843660
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid?
The IUPAC name of (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid (CID 70364342) is (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid.
What is the SMILES notation for (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid?
The canonical SMILES for (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)/C(=C/C(=O)O)CC(C)C.
What is the InChIKey of (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid?
The InChIKey is IKYOLBKALANBOF-UKYUDJEDSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-12(2)9-14(11-17(22)23)18(24)21-16(19(25)20-3)10-13-5-7-15(26-4)8-6-13/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/b14-11+/t16-/m0/s1.
What are the key properties of (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid?
(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid is sourced from PubChem (CID 70364342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).