(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid

C24H35NO10 — CID 66944799

IUPAC(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
SMILESCCCOC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO10/c1-5-8-19(26)33-14-15(4)20(21(25)22(27)28)16-9-10-17(34-23(29)31-11-6-2)18(13-16)35-24(30)32-12-7-3/h9-10,13,15,20-21H,5-8,11-12,14,25H2,1-4H3,(H,27,28)/t15?,20?,21-/m0/s1
InChIKeyHGTNHKWYHTXZPT-UJWQOHNOSA-N
MW497.54 g/mol
LogP4.01
Rot. Bonds14

About (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid (PubChem CID 66944799) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
PubChem CID66944799
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Name(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
SMILESCCCOC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)OCCC
InChIInChI=1S/C24H35NO10/c1-5-8-19(26)33-14-15(4)20(21(25)22(27)28)16-9-10-17(34-23(29)31-11-6-2)18(13-16)35-24(30)32-12-7-3/h9-10,13,15,20-21H,5-8,11-12,14,25H2,1-4H3,(H,27,28)/t15?,20?,21-/m0/s1
InChIKeyHGTNHKWYHTXZPT-UJWQOHNOSA-N
XLogP4.01
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66946248
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
CID 66947468
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66945450
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid (CID 66944799) is (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid is CCCOC(=O)Oc1ccc(C(C(C)COC(=O)CCC)[C@H](N)C(=O)O)cc1OC(=O)OCCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
The InChIKey is HGTNHKWYHTXZPT-UJWQOHNOSA-N. The full InChI is InChI=1S/C24H35NO10/c1-5-8-19(26)33-14-15(4)20(21(25)22(27)28)16-9-10-17(34-23(29)31-11-6-2)18(13-16)35-24(30)32-12-7-3/h9-10,13,15,20-21H,5-8,11-12,14,25H2,1-4H3,(H,27,28)/t15?,20?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid has a molecular weight of 497.54 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).