benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C21H25N3O4 — CID 26005830

IUPACbenzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)19(14)24-18(25)12-22-20(26)16(3)23-21(27)28-13-17-10-5-4-6-11-17/h4-11,16H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyFZFJWSYKGXGONK-INIZCTEOSA-N
MW383.45 g/mol
LogP2.67
Rot. Bonds7

About benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 26005830) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID26005830
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)19(14)24-18(25)12-22-20(26)16(3)23-21(27)28-13-17-10-5-4-6-11-17/h4-11,16H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyFZFJWSYKGXGONK-INIZCTEOSA-N
XLogP2.67
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235909
methyl (2S)-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanethioyl]amino]propanoate
CID 164673496
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 26005830) is benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FZFJWSYKGXGONK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-8-7-9-15(2)19(14)24-18(25)12-22-20(26)16(3)23-21(27)28-13-17-10-5-4-6-11-17/h4-11,16H,12-13H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 26005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).