(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid

C22H26Cl2N2O4 — CID 58633180

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H26Cl2N2O4/c1-13(2)7-19(21(27)28)26-20(22(29)30)10-14-3-5-18(6-4-14)25-12-15-8-16(23)11-17(24)9-15/h3-6,8-9,11,13,19-20,25-26H,7,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyDAFNOFYMAMLOHE-PMACEKPBSA-N
MW453.37 g/mol
LogP4.69
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 58633180) has the molecular formula C22H26Cl2N2O4 and a molecular weight of 453.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID58633180
Molecular FormulaC22H26Cl2N2O4
Molecular Weight453.37 g/mol
Exact Mass452.13
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H26Cl2N2O4/c1-13(2)7-19(21(27)28)26-20(22(29)30)10-14-3-5-18(6-4-14)25-12-15-8-16(23)11-17(24)9-15/h3-6,8-9,11,13,19-20,25-26H,7,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyDAFNOFYMAMLOHE-PMACEKPBSA-N
XLogP4.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633033
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
2-[[1-carboxy-2-[4-(propan-2-ylcarbamoyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 23573035
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573004
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932
(2S)-2-[[1-carboxy-2-[2-(3,5-dichlorophenoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 142141558
2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]acetamide
CID 60790039
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796
N-[4-[(3,5-dichlorophenyl)methylamino]phenyl]propanamide
CID 60790033
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid (CID 58633180) is (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1ccc(NCc2cc(Cl)cc(Cl)c2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is DAFNOFYMAMLOHE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4/c1-13(2)7-19(21(27)28)26-20(22(29)30)10-14-3-5-18(6-4-14)25-12-15-8-16(23)11-17(24)9-15/h3-6,8-9,11,13,19-20,25-26H,7,10,12H2,1-2H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 453.37 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58633180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).