2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C16H31NO5 — CID 139916789

IUPAC2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)OCC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-8-9-13(14(18)21-10-12(2)3)17(11-20-7)15(19)22-16(4,5)6/h12-13H,8-11H2,1-7H3/t13-/m0/s1
InChIKeyDHVHTQLMVSQZCU-ZDUSSCGKSA-N
MW317.43 g/mol
LogP3.20
Rot. Bonds8

About 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 139916789) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID139916789
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)OCC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-8-9-13(14(18)21-10-12(2)3)17(11-20-7)15(19)22-16(4,5)6/h12-13H,8-11H2,1-7H3/t13-/m0/s1
InChIKeyDHVHTQLMVSQZCU-ZDUSSCGKSA-N
XLogP3.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate 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 (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 139916788
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916700
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 139916789) is 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CCC[C@@H](C(=O)OCC(C)C)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is DHVHTQLMVSQZCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H31NO5/c1-8-9-13(14(18)21-10-12(2)3)17(11-20-7)15(19)22-16(4,5)6/h12-13H,8-11H2,1-7H3/t13-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 317.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 139916789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).