(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid

C14H28N4O4 — CID 24795848

IUPAC(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid
SMILESCC1(C)COC(CCN[C@@H](CCCN=C(N)N)C(=O)O)OC1
InChIInChI=1S/C14H28N4O4/c1-14(2)8-21-11(22-9-14)5-7-17-10(12(19)20)4-3-6-18-13(15)16/h10-11,17H,3-9H2,1-2H3,(H,19,20)(H4,15,16,18)/t10-/m0/s1
InChIKeyNWPNPLVOROBWQA-JTQLQIEISA-N
MW316.40 g/mol
LogP-0.13
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid (PubChem CID 24795848) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid
PubChem CID24795848
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid
SMILESCC1(C)COC(CCN[C@@H](CCCN=C(N)N)C(=O)O)OC1
InChIInChI=1S/C14H28N4O4/c1-14(2)8-21-11(22-9-14)5-7-17-10(12(19)20)4-3-6-18-13(15)16/h10-11,17H,3-9H2,1-2H3,(H,19,20)(H4,15,16,18)/t10-/m0/s1
InChIKeyNWPNPLVOROBWQA-JTQLQIEISA-N
XLogP-0.13
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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

(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
methyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
CID 74317065
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
CID 174589082
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid (CID 24795848) is (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid is CC1(C)COC(CCN[C@@H](CCCN=C(N)N)C(=O)O)OC1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid?
The InChIKey is NWPNPLVOROBWQA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H28N4O4/c1-14(2)8-21-11(22-9-14)5-7-17-10(12(19)20)4-3-6-18-13(15)16/h10-11,17H,3-9H2,1-2H3,(H,19,20)(H4,15,16,18)/t10-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid has a molecular weight of 316.40 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 24795848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).