(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid

C22H28N4O4 — CID 54002623

IUPAC(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N(OCC(c1ccccc1)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-16(27)26(20(21(28)29)13-8-14-25-22(23)24)30-15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,28,29)(H4,23,24,25)/t20-/m0/s1
InChIKeyKMRIAZUMMBUSPJ-FQEVSTJZSA-N
MW412.49 g/mol
LogP2.11
Rot. Bonds11

About (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 54002623) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID54002623
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N(OCC(c1ccccc1)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C22H28N4O4/c1-16(27)26(20(21(28)29)13-8-14-25-22(23)24)30-15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,28,29)(H4,23,24,25)/t20-/m0/s1
InChIKeyKMRIAZUMMBUSPJ-FQEVSTJZSA-N
XLogP2.11
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174681549
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
CID 67810467
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 118276301
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 54002623) is (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N(OCC(c1ccccc1)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is KMRIAZUMMBUSPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16(27)26(20(21(28)29)13-8-14-25-22(23)24)30-15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,28,29)(H4,23,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(2,2-diphenylethoxy)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 54002623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).