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

C29H45NO9 — CID 66949370

IUPAC(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
SMILESCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO9/c1-7-10-13-36-28(35)37-21(6)17-29(30,27(33)34)18-22-11-12-23(38-25(31)14-19(4)8-2)24(16-22)39-26(32)15-20(5)9-3/h11-12,16,19-21H,7-10,13-15,17-18,30H2,1-6H3,(H,33,34)/t19?,20?,21-,29?/m0/s1
InChIKeyMFKFHHNXJQQVLL-NEOHFSKUSA-N
MW551.68 g/mol
LogP5.43
Rot. Bonds17

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

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid (PubChem CID 66949370) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
PubChem CID66949370
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
SMILESCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O
InChIInChI=1S/C29H45NO9/c1-7-10-13-36-28(35)37-21(6)17-29(30,27(33)34)18-22-11-12-23(38-25(31)14-19(4)8-2)24(16-22)39-26(32)15-20(5)9-3/h11-12,16,19-21H,7-10,13-15,17-18,30H2,1-6H3,(H,33,34)/t19?,20?,21-,29?/m0/s1
InChIKeyMFKFHHNXJQQVLL-NEOHFSKUSA-N
XLogP5.43
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(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-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
(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-butanoyloxypentanoic acid
CID 66947929
(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-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid (CID 66949370) is (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid is CCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid?
The InChIKey is MFKFHHNXJQQVLL-NEOHFSKUSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-10-13-36-28(35)37-21(6)17-29(30,27(33)34)18-22-11-12-23(38-25(31)14-19(4)8-2)24(16-22)39-26(32)15-20(5)9-3/h11-12,16,19-21H,7-10,13-15,17-18,30H2,1-6H3,(H,33,34)/t19?,20?,21-,29?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.43, 17 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(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66949370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).