methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate

C28H37N3O7 — CID 90211862

IUPACmethyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIInChI=1S/C28H37N3O7/c1-37-28(35)24(19-21-11-5-4-6-12-21)30-26(33)17-10-18-38-23-14-9-13-22(20-23)29-25(32)15-7-2-3-8-16-27(34)31-36/h4-6,9,11-14,20,24,36H,2-3,7-8,10,15-19H2,1H3,(H,29,32)(H,30,33)(H,31,34)/t24-/m0/s1
InChIKeyBKUIZEKCRBENDN-DEOSSOPVSA-N
MW527.62 g/mol
LogP3.53
Rot. Bonds17

About methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate

methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate (PubChem CID 90211862) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate
PubChem CID90211862
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Namemethyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIInChI=1S/C28H37N3O7/c1-37-28(35)24(19-21-11-5-4-6-12-21)30-26(33)17-10-18-38-23-14-9-13-22(20-23)29-25(32)15-7-2-3-8-16-27(34)31-36/h4-6,9,11-14,20,24,36H,2-3,7-8,10,15-19H2,1H3,(H,29,32)(H,30,33)(H,31,34)/t24-/m0/s1
InChIKeyBKUIZEKCRBENDN-DEOSSOPVSA-N
XLogP3.53
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate (CID 90211862) is methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCOc1cccc(NC(=O)CCCCCCC(=O)NO)c1.
What is the InChIKey of methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate?
The InChIKey is BKUIZEKCRBENDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-37-28(35)24(19-21-11-5-4-6-12-21)30-26(33)17-10-18-38-23-14-9-13-22(20-23)29-25(32)15-7-2-3-8-16-27(34)31-36/h4-6,9,11-14,20,24,36H,2-3,7-8,10,15-19H2,1H3,(H,29,32)(H,30,33)(H,31,34)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate has a molecular weight of 527.62 g/mol, XLogP of 3.53, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 90211862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).