2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid

C23H37N3O4 — CID 10251523

IUPAC2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
SMILESCCCCCCCCc1ccc(C(=O)NCCCC[C@@H](N)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C23H37N3O4/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)22(29)25-16-9-8-11-20(24)23(30)26-17-21(27)28/h12-15,20H,2-11,16-17,24H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1
InChIKeyLNTKNHBUBBOYHN-HXUWFJFHSA-N
MW419.57 g/mol
LogP3.02
Rot. Bonds16

About 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid

2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid (PubChem CID 10251523) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
PubChem CID10251523
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
SMILESCCCCCCCCc1ccc(C(=O)NCCCC[C@@H](N)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C23H37N3O4/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)22(29)25-16-9-8-11-20(24)23(30)26-17-21(27)28/h12-15,20H,2-11,16-17,24H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1
InChIKeyLNTKNHBUBBOYHN-HXUWFJFHSA-N
XLogP3.02
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-propylbenzamide
CID 70894310
N-pentyl-4-propylbenzamide
CID 70894308
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-amino-N-hexylhexanamide
CID 60852762
[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)
CID 171639673
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
CID 131885807
CID 131885807
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid (CID 10251523) is 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid is CCCCCCCCc1ccc(C(=O)NCCCC[C@@H](N)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid?
The InChIKey is LNTKNHBUBBOYHN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)22(29)25-16-9-8-11-20(24)23(30)26-17-21(27)28/h12-15,20H,2-11,16-17,24H2,1H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid?
2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid has a molecular weight of 419.57 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 10251523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).