benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H29N3O4 — CID 69246817

IUPACbenzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCn1c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)26-19(22(28)30-16-17-10-6-5-7-11-17)14-15-21-25-18-12-8-9-13-20(18)27(21)4/h5-13,19H,14-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyKXOZMHCACIQOQT-IBGZPJMESA-N
MW423.51 g/mol
LogP4.14
Rot. Bonds7

About benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 69246817) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID69246817
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebenzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCn1c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)26-19(22(28)30-16-17-10-6-5-7-11-17)14-15-21-25-18-12-8-9-13-20(18)27(21)4/h5-13,19H,14-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyKXOZMHCACIQOQT-IBGZPJMESA-N
XLogP4.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69247778
benzyl (2S)-3-[1-(4-methylphenyl)benzimidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69246954
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
CID 69246399
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 69246817) is benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cn1c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)nc2ccccc21.
What is the InChIKey of benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KXOZMHCACIQOQT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)26-19(22(28)30-16-17-10-6-5-7-11-17)14-15-21-25-18-12-8-9-13-20(18)27(21)4/h5-13,19H,14-16H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 423.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 69246817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).