(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid

C28H43NO9 — CID 66943928

IUPAC(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO9/c1-7-14-35-27(34)36-20(6)16-28(29,26(32)33)17-21-10-11-22(37-24(30)12-8-18(2)3)23(15-21)38-25(31)13-9-19(4)5/h10-11,15,18-20H,7-9,12-14,16-17,29H2,1-6H3,(H,32,33)/t20-,28?/m0/s1
InChIKeyLTVMDGUBQQVYFY-CQHAJPFMSA-N
MW537.65 g/mol
LogP5.04
Rot. Bonds16

About (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (PubChem CID 66943928) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
PubChem CID66943928
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
SMILESCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO9/c1-7-14-35-27(34)36-20(6)16-28(29,26(32)33)17-21-10-11-22(37-24(30)12-8-18(2)3)23(15-21)38-25(31)13-9-19(4)5/h10-11,15,18-20H,7-9,12-14,16-17,29H2,1-6H3,(H,32,33)/t20-,28?/m0/s1
InChIKeyLTVMDGUBQQVYFY-CQHAJPFMSA-N
XLogP5.04
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
CID 66947401
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66948883
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66944101
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66945559
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid (CID 66943928) is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid is CCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
The InChIKey is LTVMDGUBQQVYFY-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H43NO9/c1-7-14-35-27(34)36-20(6)16-28(29,26(32)33)17-21-10-11-22(37-24(30)12-8-18(2)3)23(15-21)38-25(31)13-9-19(4)5/h10-11,15,18-20H,7-9,12-14,16-17,29H2,1-6H3,(H,32,33)/t20-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.04, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66943928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).