methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate

C22H24Cl2N4O4 — CID 166818124

IUPACmethyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl
InChIInChI=1S/C22H24Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,27H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-/m0/s1
InChIKeyWLYAJGJNMOOTOY-JRZJBTRGSA-N
MW479.36 g/mol
LogP2.90
Rot. Bonds7

About methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate

methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate (PubChem CID 166818124) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate
PubChem CID166818124
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Namemethyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl
InChIInChI=1S/C22H24Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,27H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-/m0/s1
InChIKeyWLYAJGJNMOOTOY-JRZJBTRGSA-N
XLogP2.90
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(carbamoylamino)-1-hydroxy-1-methoxypropan-2-yl]-2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzamide
CID 157035669
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 62305780
methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159391936
N-(3-methoxypropyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 60719611
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
(2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate
CID 159533831
N-(3-chloro-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43758617
[4-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]phenyl]urea
CID 93294306
(2R)-N-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 31196228
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 79202769
2-amino-3-methoxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 81089612

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate (CID 166818124) is methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate is COC(=O)[C@H](CNC(N)=O)NC(=O)c1c(Cl)ccc(NC2CCc3ccccc3C2)c1Cl.
What is the InChIKey of methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate?
The InChIKey is WLYAJGJNMOOTOY-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-32-21(30)17(11-26-22(25)31)28-20(29)18-15(23)8-9-16(19(18)24)27-14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,14,17,27H,6-7,10-11H2,1H3,(H,28,29)(H3,25,26,31)/t14?,17-/m0/s1.
What are the key properties of methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate?
methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate has a molecular weight of 479.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 166818124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).