tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate

C22H35N3O4 — CID 97225791

IUPACtert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O4/c1-14(2)19(20(26)29-22(5,6)7)24-21(27)23-17-8-10-18(11-9-17)25-12-15(3)28-16(4)13-25/h8-11,14-16,19H,12-13H2,1-7H3,(H2,23,24,27)/t15-,16-,19-/m0/s1
InChIKeyXCWDLWAGINOBRY-BXWFABGCSA-N
MW405.54 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate (PubChem CID 97225791) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate
PubChem CID97225791
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O4/c1-14(2)19(20(26)29-22(5,6)7)24-21(27)23-17-8-10-18(11-9-17)25-12-15(3)28-16(4)13-25/h8-11,14-16,19H,12-13H2,1-7H3,(H2,23,24,27)/t15-,16-,19-/m0/s1
InChIKeyXCWDLWAGINOBRY-BXWFABGCSA-N
XLogP3.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-methoxypropyl)urea
CID 94336259
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(2-ethoxyethyl)urea
CID 94336084
tert-butyl N-[1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoyl]piperidin-3-yl]-N-methylcarbamate
CID 86812976
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20630106
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]thiomorpholine-4-carboxamide
CID 95302613
4-amino-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
CID 70892650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate (CID 97225791) is tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate?
The InChIKey is XCWDLWAGINOBRY-BXWFABGCSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-14(2)19(20(26)29-22(5,6)7)24-21(27)23-17-8-10-18(11-9-17)25-12-15(3)28-16(4)13-25/h8-11,14-16,19H,12-13H2,1-7H3,(H2,23,24,27)/t15-,16-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate has a molecular weight of 405.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 97225791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).