[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium

C11H23N5O5 — CID 122174077

IUPAC[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
SMILESCC(C)(C)OC(=O)N[C@H](CCC/N=C(\N)N[NH2+][O-])C(=O)O
InChIInChI=1S/C11H23N5O5/c1-11(2,3)21-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16-20/h7H,4-6,16H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m1/s1
InChIKeySHIUMTLDHKSODS-SSDOTTSWSA-N
MW305.34 g/mol
LogP-1.38
Rot. Bonds7

About [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium

[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium (PubChem CID 122174077) has the molecular formula C11H23N5O5 and a molecular weight of 305.34 g/mol. Its IUPAC name is [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium.

Molecular Properties

Compound Name[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
PubChem CID122174077
Molecular FormulaC11H23N5O5
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
SMILESCC(C)(C)OC(=O)N[C@H](CCC/N=C(\N)N[NH2+][O-])C(=O)O
InChIInChI=1S/C11H23N5O5/c1-11(2,3)21-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16-20/h7H,4-6,16H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m1/s1
InChIKeySHIUMTLDHKSODS-SSDOTTSWSA-N
XLogP-1.38
TPSA165.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89081213
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10613321
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361

Frequently Asked Questions

What is the IUPAC name of [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium?
The IUPAC name of [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium (CID 122174077) is [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium.
What is the SMILES notation for [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium?
The canonical SMILES for [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium is CC(C)(C)OC(=O)N[C@H](CCC/N=C(\N)N[NH2+][O-])C(=O)O.
What is the InChIKey of [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium?
The InChIKey is SHIUMTLDHKSODS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H23N5O5/c1-11(2,3)21-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16-20/h7H,4-6,16H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m1/s1.
What are the key properties of [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium?
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium has a molecular weight of 305.34 g/mol, XLogP of -1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium is sourced from PubChem (CID 122174077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).