(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid

C12H24N4O4 — CID 87456042

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid
SMILESC=CCOCC(O)CN[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-2-6-20-8-9(17)7-16-10(11(18)19)4-3-5-15-12(13)14/h2,9-10,16-17H,1,3-8H2,(H,18,19)(H4,13,14,15)/t9?,10-/m0/s1
InChIKeyZCSJHMRKQNNOCT-AXDSSHIGSA-N
MW288.35 g/mol
LogP-1.35
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid (PubChem CID 87456042) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid
PubChem CID87456042
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid
SMILESC=CCOCC(O)CN[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-2-6-20-8-9(17)7-16-10(11(18)19)4-3-5-15-12(13)14/h2,9-10,16-17H,1,3-8H2,(H,18,19)(H4,13,14,15)/t9?,10-/m0/s1
InChIKeyZCSJHMRKQNNOCT-AXDSSHIGSA-N
XLogP-1.35
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-1.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid
CID 59610079
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
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2S)-6-(diaminomethylideneamino)-2-(2-sulfanylideneethylamino)hexanoic acid
CID 22853938
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
CID 175413183

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid (CID 87456042) is (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid is C=CCOCC(O)CN[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid?
The InChIKey is ZCSJHMRKQNNOCT-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-2-6-20-8-9(17)7-16-10(11(18)19)4-3-5-15-12(13)14/h2,9-10,16-17H,1,3-8H2,(H,18,19)(H4,13,14,15)/t9?,10-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid has a molecular weight of 288.35 g/mol, XLogP of -1.35, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid is sourced from PubChem (CID 87456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).