[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C19H24ClN3O6 — CID 98869594

IUPAC[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H24ClN3O6/c1-11-5-3-4-6-15(11)22-18(25)12(2)29-17(24)10-21-19(26)13-7-8-14(20)16(9-13)23(27)28/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,21,26)(H,22,25)/t11-,12-,15-/m0/s1
InChIKeyIYXQKNVLLSQGHI-HUBLWGQQSA-N
MW425.87 g/mol
LogP2.60
Rot. Bonds7

About [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 98869594) has the molecular formula C19H24ClN3O6 and a molecular weight of 425.87 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID98869594
Molecular FormulaC19H24ClN3O6
Molecular Weight425.87 g/mol
Exact Mass425.14
IUPAC Name[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H24ClN3O6/c1-11-5-3-4-6-15(11)22-18(25)12(2)29-17(24)10-21-19(26)13-7-8-14(20)16(9-13)23(27)28/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,21,26)(H,22,25)/t11-,12-,15-/m0/s1
InChIKeyIYXQKNVLLSQGHI-HUBLWGQQSA-N
XLogP2.60
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 46791490
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 11938439
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884391
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781576
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 42902375
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 98869594) is [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is C[C@H](OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is IYXQKNVLLSQGHI-HUBLWGQQSA-N. The full InChI is InChI=1S/C19H24ClN3O6/c1-11-5-3-4-6-15(11)22-18(25)12(2)29-17(24)10-21-19(26)13-7-8-14(20)16(9-13)23(27)28/h7-9,11-12,15H,3-6,10H2,1-2H3,(H,21,26)(H,22,25)/t11-,12-,15-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 425.87 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 98869594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).