methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate

C21H30N2O5 — CID 155749289

IUPACmethyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C21H30N2O5/c1-6-11-28-17-9-7-16(8-10-17)13-18(22-15(4)24)20(25)23-19(12-14(2)3)21(26)27-5/h6-10,14,18-19H,1,11-13H2,2-5H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyBESZKOQUWOJROJ-OALUTQOASA-N
MW390.48 g/mol
LogP2.00
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate (PubChem CID 155749289) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
PubChem CID155749289
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
SMILESC=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C21H30N2O5/c1-6-11-28-17-9-7-16(8-10-17)13-18(22-15(4)24)20(25)23-19(12-14(2)3)21(26)27-5/h6-10,14,18-19H,1,11-13H2,2-5H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyBESZKOQUWOJROJ-OALUTQOASA-N
XLogP2.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
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
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-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
CID 11983636
(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
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
CID 90277094
CID 90277094
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoyl]amino]pent-4-enoate
CID 58780233
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate (CID 155749289) is methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate?
The InChIKey is BESZKOQUWOJROJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O5/c1-6-11-28-17-9-7-16(8-10-17)13-18(22-15(4)24)20(25)23-19(12-14(2)3)21(26)27-5/h6-10,14,18-19H,1,11-13H2,2-5H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate has a molecular weight of 390.48 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 155749289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).