[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

C18H27N3O4 — CID 2112511

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O
InChIInChI=1S/C18H27N3O4/c1-10(2)13-7-6-8-14(11(3)4)16(13)21-15(22)9-25-17(23)12(5)20-18(19)24/h6-8,10-12H,9H2,1-5H3,(H,21,22)(H3,19,20,24)/t12-/m0/s1
InChIKeyLYEVPTRHMAJFJV-LBPRGKRZSA-N
MW349.43 g/mol
LogP2.47
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (PubChem CID 2112511) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
PubChem CID2112511
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O
InChIInChI=1S/C18H27N3O4/c1-10(2)13-7-6-8-14(11(3)4)16(13)21-15(22)9-25-17(23)12(5)20-18(19)24/h6-8,10-12H,9H2,1-5H3,(H,21,22)(H3,19,20,24)/t12-/m0/s1
InChIKeyLYEVPTRHMAJFJV-LBPRGKRZSA-N
XLogP2.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Metalaxyl
CID 42586
(R)-Metalaxyl
CID 11150163
Metolachlor OA
CID 15842092
rac-Metalaxyl Carboxylic Acid
CID 13073467
(R)-Metalaxyl acid
CID 57183928
2-(N-[(2R)-1-Methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid
CID 139596642
2-Oxo-2-[phenyl(2-propanyl)amino](2S)-2-(carbamoylamino)propanoate
CID 2122397
[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
[2-[[2-(2,3-Dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 16298089
Methyl N-(2,6-dimethylphenyl)-DL-alaninate
CID 94555
Ethyl ((2,6-dimethylphenyl)carbamoyl)formate
CID 366750
Ethyl N-{[4-(Acetylamino)benzyl]carbamoyl}glycinate
CID 81689780

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (CID 2112511) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)[C@H](C)NC(N)=O.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The InChIKey is LYEVPTRHMAJFJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10(2)13-7-6-8-14(11(3)4)16(13)21-15(22)9-25-17(23)12(5)20-18(19)24/h6-8,10-12H,9H2,1-5H3,(H,21,22)(H3,19,20,24)/t12-/m0/s1.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate has a molecular weight of 349.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2112511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).