methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate

C18H29NO3 — CID 10990457

IUPACmethyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-11(2)4-15(16(20)22-3)19-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-15H,4-10H2,1-3H3,(H,19,21)/t12?,13?,14?,15-,18?/m0/s1
InChIKeyIXNFXTCKUSNASR-URZJAHPPSA-N
MW307.43 g/mol
LogP2.91
Rot. Bonds5

About methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate

methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate (PubChem CID 10990457) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
PubChem CID10990457
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-11(2)4-15(16(20)22-3)19-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-15H,4-10H2,1-3H3,(H,19,21)/t12?,13?,14?,15-,18?/m0/s1
InChIKeyIXNFXTCKUSNASR-URZJAHPPSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate (CID 10990457) is methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate?
The InChIKey is IXNFXTCKUSNASR-URZJAHPPSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(2)4-15(16(20)22-3)19-17(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-15H,4-10H2,1-3H3,(H,19,21)/t12?,13?,14?,15-,18?/m0/s1.
What are the key properties of methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate?
methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate has a molecular weight of 307.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(adamantane-1-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 10990457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).