methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate

C20H30N2O7 — CID 164680842

IUPACmethyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-18(25)21-12-8-11-15(23)16(17(24)27-4)22-19(26)28-13-14-9-6-5-7-10-14/h5-7,9-10,15-16,23H,8,11-13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16-/m0/s1
InChIKeyAQYUTXHNFGDRKF-HOTGVXAUSA-N
MW410.47 g/mol
LogP2.12
Rot. Bonds9

About methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate

methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 164680842) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID164680842
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Namemethyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-18(25)21-12-8-11-15(23)16(17(24)27-4)22-19(26)28-13-14-9-6-5-7-10-14/h5-7,9-10,15-16,23H,8,11-13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16-/m0/s1
InChIKeyAQYUTXHNFGDRKF-HOTGVXAUSA-N
XLogP2.12
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.12
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'}

Analyze methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
benzyl N-[(3S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohex-1-en-3-yl]carbamate
CID 134874199

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 164680842) is methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is AQYUTXHNFGDRKF-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-20(2,3)29-18(25)21-12-8-11-15(23)16(17(24)27-4)22-19(26)28-13-14-9-6-5-7-10-14/h5-7,9-10,15-16,23H,8,11-13H2,1-4H3,(H,21,25)(H,22,26)/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 410.47 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 164680842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).