(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid

C33H63NO5 — CID 174688608

IUPAC(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H63NO5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-39-32(36)28-27-30(33(37)38)34-31(35)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,34,35)(H,37,38)/t30-/m0/s1
InChIKeyNHAKOXGKAVENDQ-PMERELPUSA-N
MW553.87 g/mol
LogP9.28
Rot. Bonds30

About (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid

(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid (PubChem CID 174688608) has the molecular formula C33H63NO5 and a molecular weight of 553.87 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
PubChem CID174688608
Molecular FormulaC33H63NO5
Molecular Weight553.87 g/mol
Exact Mass553.47
IUPAC Name(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C33H63NO5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-39-32(36)28-27-30(33(37)38)34-31(35)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,34,35)(H,37,38)/t30-/m0/s1
InChIKeyNHAKOXGKAVENDQ-PMERELPUSA-N
XLogP9.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid (CID 174688608) is (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid is CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid?
The InChIKey is NHAKOXGKAVENDQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H63NO5/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-29-39-32(36)28-27-30(33(37)38)34-31(35)26-24-22-20-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,34,35)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid?
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid has a molecular weight of 553.87 g/mol, XLogP of 9.28, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid is sourced from PubChem (CID 174688608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).