(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide

C20H25ClN4O2 — CID 119805291

IUPAC(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CNC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-13(2)10-17(22)19(26)24-15-7-5-6-14(11-15)12-23-20(27)25-18-9-4-3-8-16(18)21/h3-9,11,13,17H,10,12,22H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1
InChIKeyZFKVWUPYAPJJFD-KRWDZBQOSA-N
MW388.90 g/mol
LogP3.97
Rot. Bonds7

About (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide

(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide (PubChem CID 119805291) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
PubChem CID119805291
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(CNC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-13(2)10-17(22)19(26)24-15-7-5-6-14(11-15)12-23-20(27)25-18-9-4-3-8-16(18)21/h3-9,11,13,17H,10,12,22H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1
InChIKeyZFKVWUPYAPJJFD-KRWDZBQOSA-N
XLogP3.97
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 43704239
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
1-[3-(aminomethyl)phenyl]-3-(2-chlorophenyl)urea
CID 63254522
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
1-(2-chlorophenyl)-3-[(3-ethoxyphenyl)methyl]urea
CID 51046185
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
1-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2-chlorophenyl)methyl]urea
CID 58917814
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
2-(2-chloroanilino)-N-[[3-[[2-(2-chloroanilino)acetyl]amino]phenyl]methyl]acetamide
CID 51132431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide (CID 119805291) is (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cccc(CNC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide?
The InChIKey is ZFKVWUPYAPJJFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-13(2)10-17(22)19(26)24-15-7-5-6-14(11-15)12-23-20(27)25-18-9-4-3-8-16(18)21/h3-9,11,13,17H,10,12,22H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide has a molecular weight of 388.90 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 119805291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).