methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H28N2O4 — CID 171482606

IUPACmethyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-9-13-19-14-10-6-5-7-11-14/h5-7,10-11,15,19H,8-9,12-13H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyQBEYXNIROVCMRM-HNNXBMFYSA-N
MW336.43 g/mol
LogP3.34
Rot. Bonds8

About methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 171482606) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID171482606
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-9-13-19-14-10-6-5-7-11-14/h5-7,10-11,15,19H,8-9,12-13H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyQBEYXNIROVCMRM-HNNXBMFYSA-N
XLogP3.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155933892
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11003896
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 171482606) is methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is QBEYXNIROVCMRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-15(16(21)23-4)12-8-9-13-19-14-10-6-5-7-11-14/h5-7,10-11,15,19H,8-9,12-13H2,1-4H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 336.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 171482606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).