5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C16H31N5O9 — CID 89081213

IUPAC5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC/N=C(\N)NC(=O)OCCCCON(O)O)C(=O)O
InChIInChI=1S/C16H31N5O9/c1-16(2,3)30-15(25)19-11(12(22)23)7-6-8-18-13(17)20-14(24)28-9-4-5-10-29-21(26)27/h11,26-27H,4-10H2,1-3H3,(H,19,25)(H,22,23)(H3,17,18,20,24)
InChIKeyLEBHUMKXNRFSLH-UHFFFAOYSA-N
MW437.45 g/mol
LogP0.58
Rot. Bonds12

About 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 89081213) has the molecular formula C16H31N5O9 and a molecular weight of 437.45 g/mol. Its IUPAC name is 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID89081213
Molecular FormulaC16H31N5O9
Molecular Weight437.45 g/mol
Exact Mass437.21
IUPAC Name5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC/N=C(\N)NC(=O)OCCCCON(O)O)C(=O)O
InChIInChI=1S/C16H31N5O9/c1-16(2,3)30-15(25)19-11(12(22)23)7-6-8-18-13(17)20-14(24)28-9-4-5-10-29-21(26)27/h11,26-27H,4-10H2,1-3H3,(H,19,25)(H,22,23)(H3,17,18,20,24)
InChIKeyLEBHUMKXNRFSLH-UHFFFAOYSA-N
XLogP0.58
TPSA205.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
CID 89081200
[[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
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
CID 122174077
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
(2S)-4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154779889
(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137290050
tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate
CID 87108762
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
6-amino-2-[3-(dihydroxyamino)oxypropoxycarbonylamino]hexanoic acid
CID 89081480

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 89081213) is 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NC(CCC/N=C(\N)NC(=O)OCCCCON(O)O)C(=O)O.
What is the InChIKey of 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is LEBHUMKXNRFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O9/c1-16(2,3)30-15(25)19-11(12(22)23)7-6-8-18-13(17)20-14(24)28-9-4-5-10-29-21(26)27/h11,26-27H,4-10H2,1-3H3,(H,19,25)(H,22,23)(H3,17,18,20,24).
What are the key properties of 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 437.45 g/mol, XLogP of 0.58, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 89081213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).