2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid

C21H42N2O3 — CID 175446512

IUPAC2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
SMILESCCCCNC(=O)CCCCCCCCCCCCCCNCC(=O)O
InChIInChI=1S/C21H42N2O3/c1-2-3-18-23-20(24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-19-21(25)26/h22H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyCMGCAVPAMWSCOA-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.65
Rot. Bonds20

About 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid

2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid (PubChem CID 175446512) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
PubChem CID175446512
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
SMILESCCCCNC(=O)CCCCCCCCCCCCCCNCC(=O)O
InChIInChI=1S/C21H42N2O3/c1-2-3-18-23-20(24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-19-21(25)26/h22H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyCMGCAVPAMWSCOA-UHFFFAOYSA-N
XLogP4.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[10-(butylamino)-10-oxodecyl]amino]acetic acid
CID 175230910
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-(butylamino)-6-oxohexanoic acid
CID 43529485
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
4-(tridecanoylamino)butanoic acid
CID 164851630
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid?
The IUPAC name of 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid (CID 175446512) is 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid.
What is the SMILES notation for 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid?
The canonical SMILES for 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid is CCCCNC(=O)CCCCCCCCCCCCCCNCC(=O)O.
What is the InChIKey of 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid?
The InChIKey is CMGCAVPAMWSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3/c1-2-3-18-23-20(24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-19-21(25)26/h22H,2-19H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid?
2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid has a molecular weight of 370.58 g/mol, XLogP of 4.65, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid is sourced from PubChem (CID 175446512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).