benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate

C21H32N2O3 — CID 89016974

IUPACbenzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
SMILESC=C(N[C@H](C(=C)OC)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-14(2)19(16(5)22-20(15(3)4)17(6)25-7)23-21(24)26-13-18-11-9-8-10-12-18/h8-12,14-15,19-20,22H,5-6,13H2,1-4,7H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyPVCVUZIHRJDGFJ-PMACEKPBSA-N
MW360.50 g/mol
LogP4.23
Rot. Bonds10

About benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate

benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate (PubChem CID 89016974) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
PubChem CID89016974
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Namebenzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
SMILESC=C(N[C@H](C(=C)OC)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-14(2)19(16(5)22-20(15(3)4)17(6)25-7)23-21(24)26-13-18-11-9-8-10-12-18/h8-12,14-15,19-20,22H,5-6,13H2,1-4,7H3,(H,23,24)/t19-,20-/m0/s1
InChIKeyPVCVUZIHRJDGFJ-PMACEKPBSA-N
XLogP4.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate (CID 89016974) is benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate is C=C(N[C@H](C(=C)OC)C(C)C)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate?
The InChIKey is PVCVUZIHRJDGFJ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(2)19(16(5)22-20(15(3)4)17(6)25-7)23-21(24)26-13-18-11-9-8-10-12-18/h8-12,14-15,19-20,22H,5-6,13H2,1-4,7H3,(H,23,24)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate?
benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate has a molecular weight of 360.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 89016974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).