tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate

C15H22ClN3O4 — CID 67048338

IUPACtert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19-12(8-22-4)13(20)18-11-7-9(16)5-6-10(11)17/h5-7,12H,8,17H2,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyOCELQQXVZWKRMH-LBPRGKRZSA-N
MW343.81 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 67048338) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID67048338
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Nametert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19-12(8-22-4)13(20)18-11-7-9(16)5-6-10(11)17/h5-7,12H,8,17H2,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeyOCELQQXVZWKRMH-LBPRGKRZSA-N
XLogP2.40
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
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tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
(2S)-N-(2-aminophenyl)-3-methoxy-2-(methylamino)propanamide;chloromethane
CID 90713192
N-(2-amino-5-chlorophenyl)-2-methylpentanamide
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N-(2-amino-5-chlorophenyl)-2-(2,2-difluoroethoxy)propanamide
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tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
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N-(2-amino-5-chlorophenyl)-2-pentoxypropanamide
CID 43274945
N-(2-amino-5-chlorophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 16794251
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate (CID 67048338) is tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)ccc1N.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is OCELQQXVZWKRMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19-12(8-22-4)13(20)18-11-7-9(16)5-6-10(11)17/h5-7,12H,8,17H2,1-4H3,(H,18,20)(H,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 343.81 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67048338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).