[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

C21H32N2O6 — CID 8960299

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H32N2O6/c1-11(2)16(18(25)29-12(3)17(24)23-20(27)28-4)22-19(26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11-16H,5-10H2,1-4H3,(H,22,26)(H,23,24,27)/t12-,13?,14?,15?,16-,21?/m0/s1
InChIKeyXLPGMSQNAHFBEG-QPNUAGDISA-N
MW408.50 g/mol
LogP2.16
Rot. Bonds6

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (PubChem CID 8960299) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
PubChem CID8960299
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C21H32N2O6/c1-11(2)16(18(25)29-12(3)17(24)23-20(27)28-4)22-19(26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11-16H,5-10H2,1-4H3,(H,22,26)(H,23,24,27)/t12-,13?,14?,15?,16-,21?/m0/s1
InChIKeyXLPGMSQNAHFBEG-QPNUAGDISA-N
XLogP2.16
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
CID 22216511
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7432877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (CID 8960299) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is COC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The InChIKey is XLPGMSQNAHFBEG-QPNUAGDISA-N. The full InChI is InChI=1S/C21H32N2O6/c1-11(2)16(18(25)29-12(3)17(24)23-20(27)28-4)22-19(26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11-16H,5-10H2,1-4H3,(H,22,26)(H,23,24,27)/t12-,13?,14?,15?,16-,21?/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate has a molecular weight of 408.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8960299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).