ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

C21H32N2O7 — CID 100985516

IUPACethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CC[C@H](O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O7/c1-5-28-18(25)17(23-20(27)30-21(2,3)4)12-11-16(24)13-22-19(26)29-14-15-9-7-6-8-10-15/h6-10,16-17,24H,5,11-14H2,1-4H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1
InChIKeyNFGQYSSXQIFEAA-IRXDYDNUSA-N
MW424.49 g/mol
LogP2.51
Rot. Bonds10

About ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 100985516) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID100985516
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Nameethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CC[C@H](O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O7/c1-5-28-18(25)17(23-20(27)30-21(2,3)4)12-11-16(24)13-22-19(26)29-14-15-9-7-6-8-10-15/h6-10,16-17,24H,5,11-14H2,1-4H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1
InChIKeyNFGQYSSXQIFEAA-IRXDYDNUSA-N
XLogP2.51
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 100985516) is ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)[C@H](CC[C@H](O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NFGQYSSXQIFEAA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-5-28-18(25)17(23-20(27)30-21(2,3)4)12-11-16(24)13-22-19(26)29-14-15-9-7-6-8-10-15/h6-10,16-17,24H,5,11-14H2,1-4H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 424.49 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 100985516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).