(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid

C9H20N4O2 — CID 59709383

IUPAC(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H20N4O2/c1-6(2)13-7(8(14)15)4-3-5-12-9(10)11/h6-7,13H,3-5H2,1-2H3,(H,14,15)(H4,10,11,12)/t7-/m0/s1
InChIKeyKCTWWNUVDWIPRF-ZETCQYMHSA-N
MW216.28 g/mol
LogP-0.51
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 59709383) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
PubChem CID59709383
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H20N4O2/c1-6(2)13-7(8(14)15)4-3-5-12-9(10)11/h6-7,13H,3-5H2,1-2H3,(H,14,15)(H4,10,11,12)/t7-/m0/s1
InChIKeyKCTWWNUVDWIPRF-ZETCQYMHSA-N
XLogP-0.51
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
CID 70140181
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 25123282
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18218579

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid (CID 59709383) is (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid is CC(C)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is KCTWWNUVDWIPRF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-6(2)13-7(8(14)15)4-3-5-12-9(10)11/h6-7,13H,3-5H2,1-2H3,(H,14,15)(H4,10,11,12)/t7-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 216.28 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 59709383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).