(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H28N4O7 — CID 137290050

IUPAC(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N/C(N)=N\OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N4O7/c1-14(2,3)25-12(22)17-9(10(20)21)7-8-24-19-11(16)18-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H,17,22)(H,20,21)(H3,16,18,19,23)/t9-/m0/s1
InChIKeyCWEHBIDQSWOTRA-VIFPVBQESA-N
MW376.41 g/mol
LogP1.13
Rot. Bonds6

About (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 137290050) has the molecular formula C15H28N4O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID137290050
Molecular FormulaC15H28N4O7
Molecular Weight376.41 g/mol
Exact Mass376.20
IUPAC Name(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N/C(N)=N\OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H28N4O7/c1-14(2,3)25-12(22)17-9(10(20)21)7-8-24-19-11(16)18-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H,17,22)(H,20,21)(H3,16,18,19,23)/t9-/m0/s1
InChIKeyCWEHBIDQSWOTRA-VIFPVBQESA-N
XLogP1.13
TPSA161.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2S)-4-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154779889
tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate
CID 167996675
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
CID 12919688
5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89081213
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 76679389
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 137290050) is (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N/C(N)=N\OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is CWEHBIDQSWOTRA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H28N4O7/c1-14(2,3)25-12(22)17-9(10(20)21)7-8-24-19-11(16)18-13(23)26-15(4,5)6/h9H,7-8H2,1-6H3,(H,17,22)(H,20,21)(H3,16,18,19,23)/t9-/m0/s1.
What are the key properties of (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 376.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(Z)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 137290050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).