(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride

C23H30ClN3O3 — CID 120786305

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-23(2,3)16-10-8-15(9-11-16)21(27)25-18-6-4-5-7-19(18)26-22(28)20-13-12-17(14-24)29-20;/h4-11,17,20H,12-14,24H2,1-3H3,(H,25,27)(H,26,28);1H/t17-,20+;/m1./s1
InChIKeyLZCMUQUQOMETTD-XLCHORMMSA-N
MW431.96 g/mol
LogP4.10
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786305) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786305
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-23(2,3)16-10-8-15(9-11-16)21(27)25-18-6-4-5-7-19(18)26-22(28)20-13-12-17(14-24)29-20;/h4-11,17,20H,12-14,24H2,1-3H3,(H,25,27)(H,26,28);1H/t17-,20+;/m1./s1
InChIKeyLZCMUQUQOMETTD-XLCHORMMSA-N
XLogP4.10
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-benzamido-2-methylphenyl)oxolane-2-carboxamide
CID 120789036
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfamoyl)-2-methylphenyl]oxolane-2-carboxamide;hydrochloride
CID 120794541
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(2S,5R)-5-(aminomethyl)-N-(2-propoxyphenyl)oxolane-2-carboxamide
CID 120783910
(2S,5R)-5-(aminomethyl)-N-(1-methyl-2-oxo-3-pyridinyl)oxolane-2-carboxamide
CID 120793010
3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
CID 107813397
methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
CID 120784644
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120784929
(2S,5R)-5-(aminomethyl)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120796873

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride (CID 120786305) is (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride is CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)[C@@H]2CC[C@H](CN)O2)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is LZCMUQUQOMETTD-XLCHORMMSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-23(2,3)16-10-8-15(9-11-16)21(27)25-18-6-4-5-7-19(18)26-22(28)20-13-12-17(14-24)29-20;/h4-11,17,20H,12-14,24H2,1-3H3,(H,25,27)(H,26,28);1H/t17-,20+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).