(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

C22H27N5O5 — CID 57021173

IUPAC(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNC(N)=NN=CCCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27N5O5/c23-21(24)27-25-13-4-7-16-8-10-18(11-9-16)31-14-12-19(20(28)29)26-22(30)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H,26,30)(H,28,29)(H4,23,24,27)/t19-/m0/s1
InChIKeyHMSVHURTVFZWAY-IBGZPJMESA-N
MW441.49 g/mol
LogP2.03
Rot. Bonds12

About (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 57021173) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID57021173
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESNC(N)=NN=CCCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27N5O5/c23-21(24)27-25-13-4-7-16-8-10-18(11-9-16)31-14-12-19(20(28)29)26-22(30)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H,26,30)(H,28,29)(H4,23,24,27)/t19-/m0/s1
InChIKeyHMSVHURTVFZWAY-IBGZPJMESA-N
XLogP2.03
TPSA161.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87880279
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59873427
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91482992
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 57021173) is (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is NC(N)=NN=CCCc1ccc(OCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is HMSVHURTVFZWAY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5/c23-21(24)27-25-13-4-7-16-8-10-18(11-9-16)31-14-12-19(20(28)29)26-22(30)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2,(H,26,30)(H,28,29)(H4,23,24,27)/t19-/m0/s1.
What are the key properties of (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 441.49 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 57021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).