(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid

C38H72N2O7 — CID 88723938

IUPAC(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
SMILESCC(C)CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C38H72N2O7/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-33(28-34(42)39-29-35(43)40-37(32(5)41)38(45)46)47-36(44)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h30-33,37,41H,6-29H2,1-5H3,(H,39,42)(H,40,43)(H,45,46)/t32?,33?,37-/m0/s1
InChIKeyMTUVXCJERWZDHH-SINGXMNPSA-N
MW669.00 g/mol
LogP8.25
Rot. Bonds32

About (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid

(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid (PubChem CID 88723938) has the molecular formula C38H72N2O7 and a molecular weight of 669.00 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
PubChem CID88723938
Molecular FormulaC38H72N2O7
Molecular Weight669.00 g/mol
Exact Mass668.53
IUPAC Name(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
SMILESCC(C)CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C38H72N2O7/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-33(28-34(42)39-29-35(43)40-37(32(5)41)38(45)46)47-36(44)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h30-33,37,41H,6-29H2,1-5H3,(H,39,42)(H,40,43)(H,45,46)/t32?,33?,37-/m0/s1
InChIKeyMTUVXCJERWZDHH-SINGXMNPSA-N
XLogP8.25
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
CID 54384255
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
CID 139697909
[(3R)-1-[[2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
CID 139590624
[1-[[2-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] 13-methyltetradec-4-enoate
CID 162815318
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
heptadecan-9-yl 9-methyldecanoate
CID 168796199
icosan-9-yl 8-methylnonanoate
CID 141252273
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
CID 137374127
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
3-icosanoyloxynonanoic acid
CID 171117466

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid (CID 88723938) is (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid is CC(C)CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid?
The InChIKey is MTUVXCJERWZDHH-SINGXMNPSA-N. The full InChI is InChI=1S/C38H72N2O7/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-33(28-34(42)39-29-35(43)40-37(32(5)41)38(45)46)47-36(44)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h30-33,37,41H,6-29H2,1-5H3,(H,39,42)(H,40,43)(H,45,46)/t32?,33?,37-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid?
(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid has a molecular weight of 669.00 g/mol, XLogP of 8.25, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 88723938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).