(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid

C20H24Cl2N2O2 — CID 129154293

IUPAC(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)N[C@](N)(c1ccc(Cl)cc1)[C@H](CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C20H24Cl2N2O2/c1-13(2)24-20(23,15-6-8-16(21)9-7-15)18(10-11-19(25)26)14-4-3-5-17(22)12-14/h3-9,12-13,18,24H,10-11,23H2,1-2H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyKBGNXCSQKRRQMX-UYAOXDASSA-N
MW395.33 g/mol
LogP4.75
Rot. Bonds8

About (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid

(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid (PubChem CID 129154293) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid
PubChem CID129154293
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)N[C@](N)(c1ccc(Cl)cc1)[C@H](CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C20H24Cl2N2O2/c1-13(2)24-20(23,15-6-8-16(21)9-7-15)18(10-11-19(25)26)14-4-3-5-17(22)12-14/h3-9,12-13,18,24H,10-11,23H2,1-2H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyKBGNXCSQKRRQMX-UYAOXDASSA-N
XLogP4.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentan-1-ol
CID 129153633
4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)hexan-1-ol
CID 76834428
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxypentanoic acid
CID 67999647
[(1R,2R)-1-(3-chlorophenyl)-2-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamic acid
CID 90341642
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
4-amino-5-[1-(3-chlorophenyl)propylamino]-5-oxopentanoic acid
CID 64896597
3-(3-chlorophenyl)butanoic acid
CID 71683749
4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
CID 120547125
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
5-azido-4-(3-chlorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 141326905
4-amino-N-[(3-chlorophenyl)-phenylmethyl]pentanamide
CID 120560763

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid?
The IUPAC name of (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid (CID 129154293) is (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid is CC(C)N[C@](N)(c1ccc(Cl)cc1)[C@H](CCC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid?
The InChIKey is KBGNXCSQKRRQMX-UYAOXDASSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2/c1-13(2)24-20(23,15-6-8-16(21)9-7-15)18(10-11-19(25)26)14-4-3-5-17(22)12-14/h3-9,12-13,18,24H,10-11,23H2,1-2H3,(H,25,26)/t18-,20-/m1/s1.
What are the key properties of (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid?
(4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid has a molecular weight of 395.33 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 129154293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).