methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate

C19H24N2O8 — CID 70364740

IUPACmethyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)N(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H24N2O8/c1-5-12(2)14(20-17(24)29-11-13-9-7-6-8-10-13)15(22)16(23)21(18(25)27-3)19(26)28-4/h6-10,12,14H,5,11H2,1-4H3,(H,20,24)/t12-,14-/m0/s1
InChIKeyRACQOXWUGCDVJG-JSGCOSHPSA-N
MW408.41 g/mol
LogP2.26
Rot. Bonds7

About methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate

methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate (PubChem CID 70364740) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate
PubChem CID70364740
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Namemethyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)N(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H24N2O8/c1-5-12(2)14(20-17(24)29-11-13-9-7-6-8-10-13)15(22)16(23)21(18(25)27-3)19(26)28-4/h6-10,12,14H,5,11H2,1-4H3,(H,20,24)/t12-,14-/m0/s1
InChIKeyRACQOXWUGCDVJG-JSGCOSHPSA-N
XLogP2.26
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016

Frequently Asked Questions

What is the IUPAC name of methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate?
The IUPAC name of methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate (CID 70364740) is methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate.
What is the SMILES notation for methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate?
The canonical SMILES for methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(=O)N(C(=O)OC)C(=O)OC.
What is the InChIKey of methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate?
The InChIKey is RACQOXWUGCDVJG-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-5-12(2)14(20-17(24)29-11-13-9-7-6-8-10-13)15(22)16(23)21(18(25)27-3)19(26)28-4/h6-10,12,14H,5,11H2,1-4H3,(H,20,24)/t12-,14-/m0/s1.
What are the key properties of methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate?
methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate has a molecular weight of 408.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methoxycarbonyl-N-[(3S,4S)-4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexanoyl]carbamate is sourced from PubChem (CID 70364740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).