tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

C19H33N5O5 — CID 138747383

IUPACtert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCCNC(N)=O)co1
InChIInChI=1S/C19H33N5O5/c1-12(2)10-13(24-18(27)29-19(3,4)5)16-23-14(11-28-16)15(25)21-8-6-7-9-22-17(20)26/h11-13H,6-10H2,1-5H3,(H,21,25)(H,24,27)(H3,20,22,26)/t13-/m0/s1
InChIKeyDWCQCYQRUCHGQH-ZDUSSCGKSA-N
MW411.50 g/mol
LogP2.46
Rot. Bonds10

About tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 138747383) has the molecular formula C19H33N5O5 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
PubChem CID138747383
Molecular FormulaC19H33N5O5
Molecular Weight411.50 g/mol
Exact Mass411.25
IUPAC Nametert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCCNC(N)=O)co1
InChIInChI=1S/C19H33N5O5/c1-12(2)10-13(24-18(27)29-19(3,4)5)16-23-14(11-28-16)15(25)21-8-6-7-9-22-17(20)26/h11-13H,6-10H2,1-5H3,(H,21,25)(H,24,27)(H3,20,22,26)/t13-/m0/s1
InChIKeyDWCQCYQRUCHGQH-ZDUSSCGKSA-N
XLogP2.46
TPSA148.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747742
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 126658485
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
2-(1-amino-3-methylbutyl)-N-decyl-1,3-oxazole-4-carboxamide
CID 3866536
2-(1-amino-3-methylbutyl)-N-butyl-1,3-oxazole-4-carboxamide
CID 3865890
2-(1-amino-3-methylbutyl)-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 3866540
2-(1-amino-2-methylbutyl)-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3824160
2-(1-amino-2-methylpropyl)-N-hexadecyl-1,3-oxazole-4-carboxamide
CID 3839797
2-(1-amino-2-hydroxypropyl)-N-heptyl-1,3-oxazole-4-carboxamide
CID 3868124
2-(1-amino-2-hydroxypropyl)-N-dodecyl-1,3-oxazole-4-carboxamide
CID 3868123
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate (CID 138747383) is tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)NCCCCNC(N)=O)co1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
The InChIKey is DWCQCYQRUCHGQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H33N5O5/c1-12(2)10-13(24-18(27)29-19(3,4)5)16-23-14(11-28-16)15(25)21-8-6-7-9-22-17(20)26/h11-13H,6-10H2,1-5H3,(H,21,25)(H,24,27)(H3,20,22,26)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 138747383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).