(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid

C20H30N4O5 — CID 155512024

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
SMILESCc1ccc(C(C)C)cc1OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-12(2)14-7-6-13(3)16(11-14)29-18(26)9-8-17(25)24-15(19(27)28)5-4-10-23-20(21)22/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,24,25)(H,27,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyHTUUTVGWRYAOCK-HNNXBMFYSA-N
MW406.48 g/mol
LogP1.43
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid (PubChem CID 155512024) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
PubChem CID155512024
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
SMILESCc1ccc(C(C)C)cc1OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-12(2)14-7-6-13(3)16(11-14)29-18(26)9-8-17(25)24-15(19(27)28)5-4-10-23-20(21)22/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,24,25)(H,27,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyHTUUTVGWRYAOCK-HNNXBMFYSA-N
XLogP1.43
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.43
H-Bond Donors ≤ 54
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid with MolForge

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Related Compounds

methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 19347851
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-2-(3-benzoylsulfanylpropanoylamino)-5-(diaminomethylideneamino)pentanoic acid
CID 13036937
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
CID 70140181
5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 84566591

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid (CID 155512024) is (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid is Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid?
The InChIKey is HTUUTVGWRYAOCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-12(2)14-7-6-13(3)16(11-14)29-18(26)9-8-17(25)24-15(19(27)28)5-4-10-23-20(21)22/h6-7,11-12,15H,4-5,8-10H2,1-3H3,(H,24,25)(H,27,28)(H4,21,22,23)/t15-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid has a molecular weight of 406.48 g/mol, XLogP of 1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid is sourced from PubChem (CID 155512024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).