16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid

C22H44N4O4 — CID 91121577

IUPAC16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
SMILESNC(N)=NCCC[C@H](NCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H44N4O4/c23-22(24)26-18-14-15-19(21(29)30)25-17-13-11-9-7-5-3-1-2-4-6-8-10-12-16-20(27)28/h19,25H,1-18H2,(H,27,28)(H,29,30)(H4,23,24,26)/t19-/m0/s1
InChIKeyKURVLOKIOZOZRW-IBGZPJMESA-N
MW428.62 g/mol
LogP3.63
Rot. Bonds22

About 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid

16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid (PubChem CID 91121577) has the molecular formula C22H44N4O4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid.

Molecular Properties

Compound Name16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
PubChem CID91121577
Molecular FormulaC22H44N4O4
Molecular Weight428.62 g/mol
Exact Mass428.34
IUPAC Name16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
SMILESNC(N)=NCCC[C@H](NCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H44N4O4/c23-22(24)26-18-14-15-19(21(29)30)25-17-13-11-9-7-5-3-1-2-4-6-8-10-12-16-20(27)28/h19,25H,1-18H2,(H,27,28)(H,29,30)(H4,23,24,26)/t19-/m0/s1
InChIKeyKURVLOKIOZOZRW-IBGZPJMESA-N
XLogP3.63
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
CID 174589082
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(6-aminohexylamino)decanedioic acid
CID 140815288
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263712

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid?
The IUPAC name of 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid (CID 91121577) is 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid.
What is the SMILES notation for 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid?
The canonical SMILES for 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid is NC(N)=NCCC[C@H](NCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid?
The InChIKey is KURVLOKIOZOZRW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H44N4O4/c23-22(24)26-18-14-15-19(21(29)30)25-17-13-11-9-7-5-3-1-2-4-6-8-10-12-16-20(27)28/h19,25H,1-18H2,(H,27,28)(H,29,30)(H4,23,24,26)/t19-/m0/s1.
What are the key properties of 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid?
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid has a molecular weight of 428.62 g/mol, XLogP of 3.63, 22 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid is sourced from PubChem (CID 91121577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).