(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid

C11H22N4O4 — CID 166132102

IUPAC(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N/C(N)=N/CCC[C@H](N)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-9(13)14-6-4-5-7(12)8(16)17/h7H,4-6,12H2,1-3H3,(H,16,17)(H3,13,14,15,18)/t7-/m0/s1
InChIKeySFHIINMEOYPLDR-ZETCQYMHSA-N
MW274.32 g/mol
LogP0.02
Rot. Bonds5

About (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid

(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid (PubChem CID 166132102) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
PubChem CID166132102
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N/C(N)=N/CCC[C@H](N)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-9(13)14-6-4-5-7(12)8(16)17/h7H,4-6,12H2,1-3H3,(H,16,17)(H3,13,14,15,18)/t7-/m0/s1
InChIKeySFHIINMEOYPLDR-ZETCQYMHSA-N
XLogP0.02
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.02
H-Bond Donors ≤ 54
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)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
(2S)-2-amino-5-[[amino-(2-methylhydrazinyl)methylidene]amino]pentanoic acid
CID 24801722
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
CID 135512453
(2S)-2-amino-5-[[amino-(sulfanylamino)methylidene]amino]pentanoic acid
CID 138712746
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
5-[[amino-[4-(dihydroxyamino)oxybutoxycarbonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89081213
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid (CID 166132102) is (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid is CC(C)(C)OC(=O)N/C(N)=N/CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid?
The InChIKey is SFHIINMEOYPLDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-9(13)14-6-4-5-7(12)8(16)17/h7H,4-6,12H2,1-3H3,(H,16,17)(H3,13,14,15,18)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid?
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid is sourced from PubChem (CID 166132102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).