(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C20H24N4O5 — CID 59873427

IUPAC(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H24N4O5/c21-19(22)23-10-11-28-16-8-6-14(7-9-16)12-17(18(25)26)24-20(27)29-13-15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,27)(H,25,26)(H4,21,22,23)/t17-/m0/s1
InChIKeyKIXGSGDKASBLHR-KRWDZBQOSA-N
MW400.44 g/mol
LogP1.26
Rot. Bonds10

About (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59873427) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59873427
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H24N4O5/c21-19(22)23-10-11-28-16-8-6-14(7-9-16)12-17(18(25)26)24-20(27)29-13-15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,27)(H,25,26)(H4,21,22,23)/t17-/m0/s1
InChIKeyKIXGSGDKASBLHR-KRWDZBQOSA-N
XLogP1.26
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.26
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'}

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Related Compounds

(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175707125
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59873427) is (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is NC(N)=NCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is KIXGSGDKASBLHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O5/c21-19(22)23-10-11-28-16-8-6-14(7-9-16)12-17(18(25)26)24-20(27)29-13-15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,24,27)(H,25,26)(H4,21,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 400.44 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(diaminomethylideneamino)ethoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59873427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).