(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid

C13H23NO2 — CID 139404659

IUPAC(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC/C=C/N/C=C(\C)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-14-9-11(4)8-12(10(2)3)13(15)16/h6-7,9-10,12,14H,5,8H2,1-4H3,(H,15,16)/b7-6+,11-9+
InChIKeyJYPQJXBKDQMQEL-RXUIJTJXSA-N
MW225.33 g/mol
LogP3.15
Rot. Bonds7

About (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid

(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid (PubChem CID 139404659) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid
PubChem CID139404659
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC/C=C/N/C=C(\C)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-7-14-9-11(4)8-12(10(2)3)13(15)16/h6-7,9-10,12,14H,5,8H2,1-4H3,(H,15,16)/b7-6+,11-9+
InChIKeyJYPQJXBKDQMQEL-RXUIJTJXSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
acetic acid;(Z)-hex-3-ene
CID 87142970
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
4,5-dichloro-2-propan-2-ylpent-4-enoic acid
CID 54162996
4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
ethane;2-propan-2-ylpentanoic acid
CID 175540570
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 11513844
carbamic acid;(Z)-hex-3-ene
CID 158256779
(Z)-hex-3-ene;propanoic acid
CID 174827236
carbamic acid;hex-3-ene
CID 175321124
bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098059
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid (CID 139404659) is (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid is CC/C=C/N/C=C(\C)CC(C(=O)O)C(C)C.
What is the InChIKey of (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid?
The InChIKey is JYPQJXBKDQMQEL-RXUIJTJXSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-7-14-9-11(4)8-12(10(2)3)13(15)16/h6-7,9-10,12,14H,5,8H2,1-4H3,(H,15,16)/b7-6+,11-9+.
What are the key properties of (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid?
(E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[(E)-but-1-enyl]amino]-4-methyl-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 139404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).