(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid

C9H20N4O4 — CID 57329063

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
SMILESC[C@H](N[C@H](CCCN=C(N)N)C(=O)O)C(O)O
InChIInChI=1S/C9H20N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-7,13-15H,2-4H2,1H3,(H,16,17)(H4,10,11,12)/t5-,6+/m0/s1
InChIKeyGZLAPPVQKYYOHM-NTSWFWBYSA-N
MW248.28 g/mol
LogP-2.22
Rot. Bonds8

About (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid (PubChem CID 57329063) has the molecular formula C9H20N4O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
PubChem CID57329063
Molecular FormulaC9H20N4O4
Molecular Weight248.28 g/mol
Exact Mass248.15
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
SMILESC[C@H](N[C@H](CCCN=C(N)N)C(=O)O)C(O)O
InChIInChI=1S/C9H20N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-7,13-15H,2-4H2,1H3,(H,16,17)(H4,10,11,12)/t5-,6+/m0/s1
InChIKeyGZLAPPVQKYYOHM-NTSWFWBYSA-N
XLogP-2.22
TPSA154.19 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.28
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(propan-2-ylamino)pentanoic acid
CID 59709383
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
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-(pentylamino)pentanoic acid
CID 87921702
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
CID 70140181
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid (CID 57329063) is (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid is C[C@H](N[C@H](CCCN=C(N)N)C(=O)O)C(O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid?
The InChIKey is GZLAPPVQKYYOHM-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H20N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-7,13-15H,2-4H2,1H3,(H,16,17)(H4,10,11,12)/t5-,6+/m0/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid has a molecular weight of 248.28 g/mol, XLogP of -2.22, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 57329063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).