2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid

C25H35N3O6 — CID 155436628

IUPAC2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
SMILESC=CCOc1ccc(CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC=C)C(=O)O)cc1
InChIInChI=1S/C25H35N3O6/c1-6-8-20(25(32)33)27-23(30)21(14-16(3)4)28-24(31)22(26-17(5)29)15-18-9-11-19(12-10-18)34-13-7-2/h6-7,9-12,16,20-22H,1-2,8,13-15H2,3-5H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeyQTPSUOQMSFOQGA-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.98
Rot. Bonds15

About 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid

2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid (PubChem CID 155436628) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
PubChem CID155436628
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
SMILESC=CCOc1ccc(CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC=C)C(=O)O)cc1
InChIInChI=1S/C25H35N3O6/c1-6-8-20(25(32)33)27-23(30)21(14-16(3)4)28-24(31)22(26-17(5)29)15-18-9-11-19(12-10-18)34-13-7-2/h6-7,9-12,16,20-22H,1-2,8,13-15H2,3-5H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeyQTPSUOQMSFOQGA-UHFFFAOYSA-N
XLogP1.98
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
CID 68625164
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
CID 11983636
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
CID 66846969
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983521
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
CID 42598242
2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21147885
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]pentanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 167087837

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid (CID 155436628) is 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid is C=CCOc1ccc(CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC=C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid?
The InChIKey is QTPSUOQMSFOQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-6-8-20(25(32)33)27-23(30)21(14-16(3)4)28-24(31)22(26-17(5)29)15-18-9-11-19(12-10-18)34-13-7-2/h6-7,9-12,16,20-22H,1-2,8,13-15H2,3-5H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid?
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid has a molecular weight of 473.57 g/mol, XLogP of 1.98, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 155436628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).