(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

C10H17F3N4O5 — CID 175772240

IUPAC(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N4O3.C2HF3O2/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyGBAJUGDZUHVSEC-RGMNGODLSA-N
MW330.26 g/mol
LogP-0.74
Rot. Bonds6

About (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175772240) has the molecular formula C10H17F3N4O5 and a molecular weight of 330.26 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175772240
Molecular FormulaC10H17F3N4O5
Molecular Weight330.26 g/mol
Exact Mass330.12
IUPAC Name(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H16N4O3.C2HF3O2/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);(H,6,7)/t6-;/m0./s1
InChIKeyGBAJUGDZUHVSEC-RGMNGODLSA-N
XLogP-0.74
TPSA168.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

Analyze (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
(2S)-2-[[amino(carboxy)methyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173073203
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 174450723
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175797181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid (CID 175772240) is (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GBAJUGDZUHVSEC-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N4O3.C2HF3O2/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 330.26 g/mol, XLogP of -0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175772240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).