deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride

C16H30ClN5O2 — CID 172749739

IUPACdeuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride
SMILESCC(N)Cc1ccccc1.Cl.[2H]OC(=O)[C@@H](N)CCCCN=C(N)N
InChIInChI=1S/C9H13N.C7H16N4O2.ClH/c1-8(10)7-9-5-3-2-4-6-9;8-5(6(12)13)3-1-2-4-11-7(9)10;/h2-6,8H,7,10H2,1H3;5H,1-4,8H2,(H,12,13)(H4,9,10,11);1H/t;5-;/m.0./s1/i/hD
InChIKeyKFABOYOIUCUVPR-AGCSQSKSSA-N
MW360.91 g/mol
LogP0.84
Rot. Bonds8

About deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride

deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride (PubChem CID 172749739) has the molecular formula C16H30ClN5O2 and a molecular weight of 360.91 g/mol. Its IUPAC name is deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Namedeuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride
PubChem CID172749739
Molecular FormulaC16H30ClN5O2
Molecular Weight360.91 g/mol
Exact Mass360.22
IUPAC Namedeuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride
SMILESCC(N)Cc1ccccc1.Cl.[2H]OC(=O)[C@@H](N)CCCCN=C(N)N
InChIInChI=1S/C9H13N.C7H16N4O2.ClH/c1-8(10)7-9-5-3-2-4-6-9;8-5(6(12)13)3-1-2-4-11-7(9)10;/h2-6,8H,7,10H2,1H3;5H,1-4,8H2,(H,12,13)(H4,9,10,11);1H/t;5-;/m.0./s1/i/hD
InChIKeyKFABOYOIUCUVPR-AGCSQSKSSA-N
XLogP0.84
TPSA153.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;benzoic acid
CID 25156493
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;2-hydroxybutanedioic acid
CID 25156490
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
CID 174884424

Frequently Asked Questions

What is the IUPAC name of deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride?
The IUPAC name of deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride (CID 172749739) is deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride.
What is the SMILES notation for deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride?
The canonical SMILES for deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride is CC(N)Cc1ccccc1.Cl.[2H]OC(=O)[C@@H](N)CCCCN=C(N)N.
What is the InChIKey of deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride?
The InChIKey is KFABOYOIUCUVPR-AGCSQSKSSA-N. The full InChI is InChI=1S/C9H13N.C7H16N4O2.ClH/c1-8(10)7-9-5-3-2-4-6-9;8-5(6(12)13)3-1-2-4-11-7(9)10;/h2-6,8H,7,10H2,1H3;5H,1-4,8H2,(H,12,13)(H4,9,10,11);1H/t;5-;/m.0./s1/i/hD.
What are the key properties of deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride?
deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride is sourced from PubChem (CID 172749739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).