[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C17H25N5O5 — CID 10833572

IUPAC[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H25N5O5/c1-10(21-16(25)27-17(2,3)4)14(24)20-9-13(23)26-12-7-5-11(6-8-12)22-15(18)19/h5-8,10H,9H2,1-4H3,(H,20,24)(H,21,25)(H4,18,19,22)/t10-/m1/s1
InChIKeyHCECVLQQNDJBJZ-SNVBAGLBSA-N
MW379.42 g/mol
LogP0.53
Rot. Bonds6

About [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 10833572) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID10833572
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H25N5O5/c1-10(21-16(25)27-17(2,3)4)14(24)20-9-13(23)26-12-7-5-11(6-8-12)22-15(18)19/h5-8,10H,9H2,1-4H3,(H,20,24)(H,21,25)(H4,18,19,22)/t10-/m1/s1
InChIKeyHCECVLQQNDJBJZ-SNVBAGLBSA-N
XLogP0.53
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.53
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
CID 46192409
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
tert-butyl N-[1-(2-methylprop-2-enylamino)-1-oxopropan-2-yl]carbamate
CID 57088208
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 10833572) is [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1ccc(N=C(N)N)cc1.
What is the InChIKey of [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is HCECVLQQNDJBJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-10(21-16(25)27-17(2,3)4)14(24)20-9-13(23)26-12-7-5-11(6-8-12)22-15(18)19/h5-8,10H,9H2,1-4H3,(H,20,24)(H,21,25)(H4,18,19,22)/t10-/m1/s1.
What are the key properties of [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 379.42 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 10833572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).