methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

C16H24N2O5 — CID 164632778

IUPACmethyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C16H24N2O5/c1-10(2)4-14(18-16(22)23-3)15(21)17-13-6-11(8-19)5-12(7-13)9-20/h5-7,10,14,19-20H,4,8-9H2,1-3H3,(H,17,21)(H,18,22)/t14-/m0/s1
InChIKeyCHFPAESBYAKKLW-AWEZNQCLSA-N
MW324.38 g/mol
LogP1.38
Rot. Bonds7

About methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 164632778) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID164632778
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C16H24N2O5/c1-10(2)4-14(18-16(22)23-3)15(21)17-13-6-11(8-19)5-12(7-13)9-20/h5-7,10,14,19-20H,4,8-9H2,1-3H3,(H,17,21)(H,18,22)/t14-/m0/s1
InChIKeyCHFPAESBYAKKLW-AWEZNQCLSA-N
XLogP1.38
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 164632778) is methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)N[C@@H](CC(C)C)C(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CHFPAESBYAKKLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-10(2)4-14(18-16(22)23-3)15(21)17-13-6-11(8-19)5-12(7-13)9-20/h5-7,10,14,19-20H,4,8-9H2,1-3H3,(H,17,21)(H,18,22)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 164632778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).