methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate

C19H27N3O7 — CID 53316725

IUPACmethyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27N3O7/c1-27-16(23)12-21-18(25)22-15(17(24)28-2)10-6-7-11-20-19(26)29-13-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,26)(H2,21,22,25)/t15-/m0/s1
InChIKeyJWJXWBFBIAASNM-HNNXBMFYSA-N
MW409.44 g/mol
LogP1.10
Rot. Bonds11

About methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 53316725) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID53316725
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Namemethyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27N3O7/c1-27-16(23)12-21-18(25)22-15(17(24)28-2)10-6-7-11-20-19(26)29-13-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,26)(H2,21,22,25)/t15-/m0/s1
InChIKeyJWJXWBFBIAASNM-HNNXBMFYSA-N
XLogP1.10
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 50913723
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 53316725) is methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)CNC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is JWJXWBFBIAASNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-27-16(23)12-21-18(25)22-15(17(24)28-2)10-6-7-11-20-19(26)29-13-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,20,26)(H2,21,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 409.44 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 53316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).