(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate

C16H23N5O5 — CID 7075269

IUPAC(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H23N5O5/c17-15(18)19-8-4-7-12(14(23)24)21-13(22)9-20-16(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1
InChIKeyJXESLWKSHRHJFF-LBPRGKRZSA-N
MW365.39 g/mol
LogP-3.72
Rot. Bonds10

About (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate

(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate (PubChem CID 7075269) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
PubChem CID7075269
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C16H23N5O5/c17-15(18)19-8-4-7-12(14(23)24)21-13(22)9-20-16(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1
InChIKeyJXESLWKSHRHJFF-LBPRGKRZSA-N
XLogP-3.72
TPSA173.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
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

(2R)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075271
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate?
The IUPAC name of (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate (CID 7075269) is (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate.
What is the SMILES notation for (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate?
The canonical SMILES for (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate is NC(N)=[NH+]CCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate?
The InChIKey is JXESLWKSHRHJFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O5/c17-15(18)19-8-4-7-12(14(23)24)21-13(22)9-20-16(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate?
(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate has a molecular weight of 365.39 g/mol, XLogP of -3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate is sourced from PubChem (CID 7075269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).